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Journal articles on the topic 'Ethyl hydrogen ester'

Author: Grafiati

Published: 5 June 2025

Last updated: 1 August 2025

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1

Opitz, Joachim, A. Stephen K. Hashmi, Burkhard Miehlich, and Michael Wölfle. "Electron-induced ionization of undeuterated and deuterated benzoic acid isopropyl esters and nicotinic acid isopropyl esters: Some implications for the mechanism of the McLafferty rearrangement." European Journal of Mass Spectrometry 26, no. 1 (2019): 3–24. http://dx.doi.org/10.1177/1469066719857994.

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Electron ionization mass spectra, ionization, and appearance energies and bond energies (as dissociation energies) are reported for benzoic acid-1-methyl-ethyl ester (BAIPE), benzoic acid-1-deutero-1-methyl-ethyl ester (BAIPED1), benzoic acid-2,2,2-trideutero-1-trideuteromethyl-ethyl ester (BAIPED6) as well as nicotinic acid-1-methyl-ethyl ester (NAIPE), nicotinic acid-1-deutero-1-methyl-ethyl ester (NAIPED1), and nicotinic acid-2,2,2-trideutero-1-trideuteromethyl-ethyl ester (NAIPED6). Ionization energies of 9.39 eV for BAIPE, 9.40 eV for BAIPED1, 9.26 eV for BAIPED6 as well as 9.70 eV for NA

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2

Kolev, Tsonko, Emiliya Cherneva, Michael Spiteller, William S. Sheldrick, and Heike Mayer-Figge. "L-Methioninamide ester amide of squaric acid diethyl ester." Acta Crystallographica Section E Structure Reports Online 62, no. 4 (2006): o1390—o1392. http://dx.doi.org/10.1107/s1600536806008440.

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Molecules of the title compound, 2-(2-ethoxy-3,4-dioxocyclobutenylamino)-2-[2-(methylsulfanyl)ethyl]acetamide, C11H16N2O4S, are connected into chains in the [010] direction by intermolecular N—H...O hydrogen bonds involving the L-methioninamide N atoms and its carbonyl O atom.

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3

Beuchel, Andreas, Richard Goddard, Peter Imming, and Rüdiger W. Seidel. "A solid solution of ethyl and d 3-methyl 2-[(4-methylpyridin-2-yl)amino]-4-(pyridin-2-yl)thiazole-5-carboxylate." Acta Crystallographica Section E Crystallographic Communications 76, no. 8 (2020): 1255–59. http://dx.doi.org/10.1107/s2056989020008956.

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The synthesis of ethyl 2-[(4-methylpyridin-2-yl)amino)-4-(pyridin-2-yl)thiazole- 5-carboxylate via the Hantzsch reaction and partial in situ transesterification during recrystallization from methanol-d 4 to the d 3-methyl ester, resulting in the title solid solution, ethyl 2-[(4-methylpyridin-2-yl)amino)-4-(pyridin-2-yl)thiazole-5-carboxylate–d 3-methyl 2-[(4-methylpyridin-2-yl)amino)-4-(pyridin-2-yl)thiazole-5-carboxylate (0.88/0.12), 0.88C17H16N4O2S·0.12C16D3H11N4O2S, is reported. The refined ratio of ethyl to d 3-methyl ester in the crystal is 0.880 (6):0.120 (6). The pyridine ring is signi

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4

Langer, Dominik, Barbara Wicher, Wojciech Szczołko, Maria Gdaniec, and Ewa Tykarska. "Self-assembly modes of glycyrrhetinic acid esters in view of the crystal packing of related triterpene molecules." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 72, no. 4 (2016): 584–92. http://dx.doi.org/10.1107/s2052520616008180.

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The crystal structures of three ester derivatives of glycyrrhetinic acid (GE) are reported. X-ray crystallography revealed that despite differences in the size of the ester substituents (ethyl, isopropyl and 2-morpholinoethyl) the scheme of molecular self-assembly is similar in all three cases but differs significantly from that observed in other known GE esters. According to our analysis, the two basic patterns of self-assembly of GE esters observed in their unsolvated crystals correspond to two distinct orientations of the ester groups relative to the triterpene backbone. Moreover, compariso

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5

Lutter, Michael, Lukas M. Stratmann, and Klaus Jurkschat. "The tert-butylaminomethyl(mesityl)phosphinic acid ester and formation of its zinc dichloride complex: syntheses and characterization." Main Group Metal Chemistry 41, no. 3-4 (2018): 109–13. http://dx.doi.org/10.1515/mgmc-2018-0014.

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Abstract The syntheses and structures of tert-butylaminomethyl(mesityl)phosphinic acid ethyl ester 2 and its zinc dichloride complex 3 are reported. In the solid state, both compounds are dimeric via hydrogen bridges. In the complex 3, the phosphinic acid ester 2 coordinates the zinc dichloride diastereoselectively.

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6

Salorinne, Kirsi, Tanja Lahtinen, Varpu Marjomäki, and Hannu Häkkinen. "Polymorphic and solvate structures of ethyl ester and carboxylic acid derivatives of WIN 61893 analogue and their stability in solution." CrystEngComm 16, no. 38 (2014): 9001–9. http://dx.doi.org/10.1039/c4ce01152j.

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7

Lough, Alan J., Karine Villeneuve, and William Tam. "Absolute configuration of the p-nitrobenzoate ester of the cycloadduct of (S)-4-hydroxy-2-pentynoate and acetic acid 8-acetoxy-1,4-dihydro-1,4-methanonapththalen-5-yl ester." Acta Crystallographica Section E Structure Reports Online 62, no. 7 (2006): o2846—o2847. http://dx.doi.org/10.1107/s1600536806022021.

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The regio- and absolute stereochemistry of the title compound, ethyl 3,6-diacetoxy-11-[1-(4- nitrobenzoyloxy)ethyl]tetracyclo[6.4.1.02,7.09,12]trideca-2,4,6,10-tetraene-10-carboxylate, C29H27O10, has been established. In the crystal structure, weak intermolecular hydrogen bonds link molecules into a three-dimensional network.

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8

Zhao, Yan, Xiaomin Sun, Wenxing Wang, and Laixiang Xu. "Quantum chemical study on the atmospheric photooxidation of ethyl acetate." Canadian Journal of Chemistry 92, no. 9 (2014): 814–20. http://dx.doi.org/10.1139/cjc-2014-0199.

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The mechanism for OH radical initiated atmospheric photoxidation reaction of ethyl acetate was carried out by using the density functional theory method. Geometries have been optimized at the B3LYP level with a standard 6-31G(d,p) basis set. The single-point energy calculations have been performed at the MP2/6-31G(d), MP2/6-311++G(d,p), and CCSD(T)/6-31G(d) levels, respectively. All of the possible degradation channels involved in the oxidation of ethyl acetate by OH radicals have been presented and discussed. Among the five possible hydrogen abstraction pathways of the reaction of ethyl aceta

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9

Viswanathan, Vijayan, Mani Karthik Ananth, S. Narasimhan, and Devadasan Velmurugan. "Crystal structures of (E)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl acetate and (E)-4-[1-(2-carbamothioylhydrazinylidene)ethyl]phenyl benzoate." Acta Crystallographica Section E Crystallographic Communications 73, no. 1 (2017): 20–23. http://dx.doi.org/10.1107/s2056989016018983.

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In the title compounds, C11H13N3O2S, (I), and C16H15N3O2S, (II), the thiosemicarbazone group adopts an extended conformation. The acetate ester (I) crystallizes with two independent molecules in the asymmetric unit. In the benzoate ester (II), the planes of the two aryl rings are inclined to one another by 46.70 (7)°. In both compounds, there is a short intramolecular N—H...N contact present, forming anS(5) ring motif. In the crystals of both compounds, molecules are linkedviapairs of N—H...S hydrogen bonds, forming dimers withR22(8) ring motifs. The dimers are linked by N—H...S and N—H...O hy

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10

Bai, Xiao-Guang, and Ju-Xian Wang. "tert-ButylN-[2-(N-isobutyl-4-methoxybenzenesulfonamido)ethyl]carbamate." Acta Crystallographica Section E Structure Reports Online 70, no. 6 (2014): o674. http://dx.doi.org/10.1107/s1600536814009143.

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The title compound, C18H30N2O5S, was synthesized by the reaction oftert-butyl 2-(isobutylamino)ethylcarbamate withp-methoxyphenylsulfonyl chloride. In the molecule, two intramolecular C—H...O hydrogen bonds are observed. In the crystal, molecules are linked by N—H...O hydrogen bonds involving the imino group N atom and the ester group O atom into chains running parallel to thebaxis. The chains are further connected by C—H...O hydrogen bonds, forming layers parallel to thebcplane.

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11

Kanazawa, Hitoshi, та Aya Inada. "Crystal structure of γ-ethyl-L-glutamateN-carboxy anhydride". Acta Crystallographica Section E Crystallographic Communications 71, № 1 (2015): 110–12. http://dx.doi.org/10.1107/s2056989014027170.

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In the title compound (alternative nameN-carboxy-L-glutamic anhydride γ-ethyl ester), C8H11NO5, the oxazolidine ring is essentially planar, with a maximum deviation of 0.019 (2) Å. In the crystal, molecules are linked by N—H...O hydrogen bonds between the imino group and the carbonyl O atom in the ethyl ester group, forming a tape structure along thec-axis direction. The oxazolidine rings of adjacent tapes are arranged into a layer parallel to theacplane. This arrangement is favourable for the polymerization of the title compound in the solid state.

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12

Aragoni, M. Carla, David B. Cordes, Anna Pintus, et al. "Ammonium Oxathioamidate." Molbank 2024, no. 4 (2024): M1924. http://dx.doi.org/10.3390/m1924.

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Ammonium oxathioamidate (1) was synthesised by the reaction between O-ethyl-thioxamate (oxalic acid-1-amide-2-O-ethyl ester) and ammonium hydrogen carbonate in water solution. Compound 1 was fully characterised by both microanalytical (elemental analysis, melting point determination) and spectroscopic means (FT-IR and NMR spectroscopy). Crystals suitable for single-crystal X-ray diffraction were isolated by slow evaporation of an ethanol solution of the compound. The analysis of the crystal packing reveals the prominent role exerted by intermolecular hydrogen bonding (HB) and chalcogen bonding

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13

Akkurt, Mehmet, Joel T. Mague, Shaaban K. Mohamed, Bahgat R. M. Hussein, and Mustafa R. Albayati. "Ethyl 2-[({[4-amino-5-cyano-6-(methylsulfanyl)pyridin-2-yl]carbamoyl}methyl)sulfanyl]acetate monohydrate." Acta Crystallographica Section E Structure Reports Online 70, no. 7 (2014): o745—o746. http://dx.doi.org/10.1107/s1600536814012495.

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The title compound, C13H16N4O3S2·H2O, crystallizes in a `folded' conformation with the ester group lying over the carbamoyl moiety, with one solvent water molecule. The molecular conformation is stabilized by an intramolecular C—H...O hydrogen bond, and an N—H...O hydrogen-bonding interaction involving the lattice water molecule. The packing involves N—H...N, N—H...O, O—H...N and O—H...O hydrogen bonds and consists of tilted layers running approximately parallel to thecaxis, with the ester groups on the outer sides of the layers and with channels running parallel to (101).

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14

Harish Chinthal, Chayanna, Hemmige S. Yathirajan, Nagaraja Manju, Balakrishna Kalluraya, Sabine Foro, and Christopher Glidewell. "The crystal structures of three disordered 2-substituted benzimidazole esters." Acta Crystallographica Section E Crystallographic Communications 77, no. 5 (2021): 473–79. http://dx.doi.org/10.1107/s2056989021003364.

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The crystal structures of three benzimidazole esters containing aryl or heterocyclic substituents at position 2 are reported, and all three exhibit disorder of molecular entities. In ethyl 1-methyl-2-[4-(prop-2-ynoxy)phenyl]-1H-benzimidazole-5-carboxylate, C20H18N2O3, (I), the prop-2-yn-1-oxyphenyl unit is disordered over two sets of atomic sites having effectively equal occupancies, 0.506 (5) and 0.494 (5). The propyl substituent in ethyl 1-propyl-2-(pyren-1-yl)-1H-benzimidazole-5-carboxylate, C29H24N2O2, (II), is disordered over two sets of atomic sites having occupancies 0.601 (8) and 0.399

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15

Wu, Qiang, Shanlin Tian, Xu Zhang, Yunhao Zhao, and Yougui Yu. "Identification of Oligopeptides in the Distillates from Various Rounds of Soy Sauce-Flavored Baijiu and Their Effect on the Ester–Acid–Alcohol Profile in Baijiu." Foods 14, no. 2 (2025): 287. https://doi.org/10.3390/foods14020287.

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Endogenous peptides in Baijiu have primarily focused on finished liquor research, with limited attention given to the peptides in base liquor prior to blending. Liquid chromatography–tandem mass spectrometry (LC-MS) was employed to identify endogenous peptides in the distillates from the first to seventh rounds of soy sauce-flavored Baijiu. Two hundred and five oligopeptides were identified from these distillates, all of which had molecular weights below 1000 Da and were composed of amino acid residues associated with flavor (sweet, sour, and bitter) and biological activity. Furthermore, full-

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16

Rádl, Stanislav, and Viktor Zikán. "Synthesis and antimicrobial activity of some 3-oxo-3H-pyrido[3,2,1-kl]phenoxazine-2-carboxylic acids." Collection of Czechoslovak Chemical Communications 54, no. 2 (1989): 506–15. http://dx.doi.org/10.1135/cccc19890506.

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Reaction of ethyl 1,4-dihydro-8-hydroxy-4-oxo-3-quinolinecarboxylates XIIIa-XIIIc with 2,4-dinitrochlorobenzene in N,N-dimethylformamide in the presence of sodium hydrogen carbonate yields appropriate ethyl 3-oxo-3H-pyrido[3,2,1-kl]phenoxazine-2-carboxylates XIVa-XIVc. Similar reaction of XIIIa and XIIIb in aqueous solution yields mixtures of the respective ester (XIVa and XIVb, respectively) and acid (XIVd and XIVe, respectively). Compounds XIVg-XIVj were prepared by usual methods. The compounds prepared were tested for their antimicrobial activity in vitro.

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17

Li, Zhengyi, Rong Liu, Meilan Zhu, Liang Chen, and Xiaoqiang Sun. "Crystal structure of azilsartan methyl ester ethyl acetate hemisolvate." Acta Crystallographica Section E Crystallographic Communications 71, no. 2 (2015): o84—o85. http://dx.doi.org/10.1107/s2056989014028023.

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The title compound, C26H22N4O5(systematic name: methyl 2-ethoxy-1-{4-[2-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)phenyl]benzyl}-1H-1,3-benzodiazole-7-carboxylate ethyl acetate hemisolvate), was obtainedviacyclization of methyl (Z)-2-ethoxy-1-{(2′-(N′-hydroxycarbamimidoyl)-[1,1′-biphenyl]-4-yl)methyl}-1H-benzo[d]imidazole-7-carboxylate with diphenyl carbonate. There are two independent molecules (AandB) with different conformations and an ethyl acetate solvent molecule in the asymmetric unit. In moleculeA, the dihedral angle between the benzene ring and its attached oxadiazole ring is 59.36 (17)

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18

Tanaka, Koichi, Tomoyuki Horino, and Motoo Shiro. "Synthesis and Inclusion Properties of Novel Host Compounds Derived from Abietic Acid." Journal of Chemical Research 2002, no. 1 (2002): 17–19. http://dx.doi.org/10.3184/030823402103170321.

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The novel host compounds, (7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,4b,5,6,10,10a-decahydro-phenanthren-1-yl)-diphenyl-methanol (2a) and its p-chlorophenyl- (2b) and p-methoxyphenyl- (2c) derivatives, have been synthesised by the Grignard reaction of abietic acid ethyl ester with the corresponding ArMgBr. The host compounds (2a-2c) include various organic compounds by hydrogen bonding between the host and guest compounds.

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19

Krishnamurthy, M. S., N. L. Prasad, H. Nagarajaiah, and Noor Shahina Begum. "Crystal structure of ethyl 5-[3-(dimethylamino)acryloyl]-2-{[(dimethylamino)methylidene]amino}-4-methylthiophene-3-carboxylate." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (2015): o908—o909. http://dx.doi.org/10.1107/s2056989015018885.

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In the title compound, C16H23N3O3S, the dihedral angles between the thiophene ring and the almost planar dimethylamino-methyleneamino (r.m.s. deviation = 0.005 Å) and dimethylamino-acryloyl (r.m.s. deviation = 0.033 Å) substituents are 6.99 (8) and 6.69 (7)°, respectively. The ester CO2group subtends a dihedral angle of 44.92 (18)° with the thiophene ring. An intramolecular C—H...O hydrogen bond generates anS(6) ring. In the crystal, inversion dimers linked by pairs of C—H...O hydrogen bonds generateR22(14) loops. In addition, a weak C—H...π interaction is observed.

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20

Mansor, Nurul Shulehaf, Mohd Fazli Mohammat, Zurina Shaameri, and Hamid Khaledi. "Ethyl 4-hydroxy-1-methyl-5-oxo-2-phenylpyrrolidine-3-carboxylate 1.25-hydrate." Acta Crystallographica Section E Structure Reports Online 69, no. 2 (2013): o293—o294. http://dx.doi.org/10.1107/s1600536813001943.

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The asymmetric unit of the title compound, C14H17NO4·1.25H2O, consists of four substituted pyrrolidone molecules (two pairs of enantiomers) and five water molecules. The five-membered rings each have an envelope conformation, with the C atom bonded to the ester group as the flap. The mean planes of the five-membered rings of the four pyrrolidone molecules make dihedral angles of 60.87 (5), 64.45 (5), 62.03 (5) and 65.79 (5)° with respect to the phenyl rings. In the crystal, the pyrrolidone and water molecules are connected through O—H...O hydrogen bonds, forming a layer parallel to theabplane.

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21

Liu, Peng, Libin Yuan, Xiuqing Song, and Hong Yan. "Diethyl (E)-2,3-bis[(E)-(2-methyl-2-phenylhydrazin-1-ylidene)methyl]but-2-enedioate." Acta Crystallographica Section E Structure Reports Online 70, no. 6 (2014): o723. http://dx.doi.org/10.1107/s1600536814011970.

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The complete molecule of the title compound, C24H28N4O4, is generated by crystallographic inversion symmetry. The ethyl side chain is disordered over two sets of sites in a 0.57 (4):0.43 (4) ratio. The dihedral angles between the methylidene group and the phenyl ring and ester side chain (major conformation) are 7.61 (8) and 86.95 (8)°, respectively. In the crystal, molecules are linkedviaC—H...O hydrogen bonds, forming corrugated sheets lying parallel to (010).

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22

Wolfe, Saul, Stephen Ro, Chan-Kyung Kim та Zheng Shi. "Synthesis and decarboxylation of Δ2-cephem-4,4-dicarboxylic acids". Canadian Journal of Chemistry 79, № 8 (2001): 1238–58. http://dx.doi.org/10.1139/v01-100.

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Penicillin V was converted in 14 steps into Δ2-cephems having hydrogen at C-3, hydrogen or ethyl at C-2, and two methoxycarbonyl, two benzyloxycarbonyl, or one methoxycarbonyl and one benzyloxycarbonyl substituent at C-4. Deprotection of these Δ2-cephem-4,4-dicarboxylic acid esters by alkaline hydrolysis (in the case of methyl esters) or hydrogenolysis (in the case of benzyl esters) led in all cases to rapid decarboxylation of the Δ2-cephem-4,4-dicarboxylic acid or Δ2-cephem-4,4-dicarboxylic acid monoester. With hydrogen at C-2, hydrolysis of the dimethyl ester with 1 equiv of base produced a

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23

Allah, Omyma A. A. Abd, Manpreet Kaur, Mehmet Akkurt, Shaaban K. Mohamed, Jerry P. Jasinski, and Sahar M. I. Elgarhy. "Crystal structure and Hirshfeld surface analysis of ethyl 2-[9-(2-hydroxyphenyl)-3,3,6,6-tetramethyl-1,8-dioxo-2,3,4,4a,5,6,7,8a,9,9a,10,10a-dodecahydroacridin-10-yl]acetate." Acta Crystallographica Section E Crystallographic Communications 77, no. 3 (2021): 247–50. http://dx.doi.org/10.1107/s2056989021001341.

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In the title compound, C27H33NO5, a 3,3,6,6-tetramethyltetrahydroacridine-1,8-dione ring system carries an ethyl acetate substituent on the acridine N atom and an o-hydroxyphenyl ring on the central methine C atom of the dihydropyridine ring. The benzene ring is inclined to the acridine ring system at an angle of 80.45 (7)° and this conformation is stabilized by an intramolecular O—H...O hydrogen bond between the hydroxy substituent on the benzene ring and one of the carbonyl groups of the acridinedione unit. The ester C=O oxygen atom is disordered over major and minor orientations in a 0.777

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24

Umarov, Bako B., Murod A. Tursunov, Jamshid M. Ashurov, et al. "Features of the 4-dimethylaminobenzoylhydrazone ethyl ester of 2.4-dioxopentanoic acid." BIO Web of Conferences 130 (2024): 06006. http://dx.doi.org/10.1051/bioconf/202413006006.

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The composition and structure of 4-dimethylaminobenzoylhydrazone ethyl ester of 2,4-dioxopentanoic acid (I) were established by elemental analysis, IR and 1H-NMR spectroscopy. The resulting ligand single crystals were studied by X-ray diffraction analysis. Thus, as a result of IR, NMR-1Н, and X-ray studies, it was found that the compound I in the solid state is in the pyrazoline ring IC. In the crystal structure, the organic molecules are linked with the intermolecular O–H···O, C–H···O hydrogen bonds as well as C–H··· π and π−π interactions which form 3D crystal structures and ensure the latti

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25

CHITTOCK, Roger S., Simon WARD, Alan-Shaun WILKINSON та ін. "Hydrogen bonding and protein perturbation in β-lactam acyl-enzymes of Streptococcus pneumoniae penicillin-binding protein PBP2x". Biochemical Journal 338, № 1 (1999): 153–59. http://dx.doi.org/10.1042/bj3380153.

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A soluble form of Streptococcus pneumoniae PBP2x, a molecular target of penicillin and cephalosporin antibiotics, has been expressed and purified. IR difference spectra of PBP2x acylated with benzylpenicillin, cloxacillin, cephalothin and ceftriaxone have been measured. The difference spectra show two main features. The ester carbonyl vibration of the acyl-enzyme is ascribed to a small band between 1710 and 1720 cm-1, whereas a much larger band at approx. 1640 cm-1 is ascribed to a perturbation in the structure of the enzyme, which occurs on acylation. The protein perturbation has been interpr

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26

Bernhardt, PV, GA Lawrance, BW Skelton, and AH White. "Facile Metal-Directed Synthesis and Crystal Structure of a New Amino Acid Ester, Methyl 3-[(2-Aminoethyl)amino]-2-[(2-aminoethyl)aminomethyl]propionate, as the Copper(II) Complex." Australian Journal of Chemistry 43, no. 2 (1990): 399. http://dx.doi.org/10.1071/ch9900399.

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Condensation of bis (ethane-1,2-diamine) copper(II) perchlorate with formaldehyde and diethyl malonate in basic methanol generates the new amino acid ester complex (ethyl hydrogen bis [(2-aminoethyl ) aminomethyl ] malonate )copper(II) perchlorate, [Cu(1)] (ClO4)2. Base- catalysed ester hydrolysis and decarboxylation in methanol of[Cu(1)]2+ yields, with reesterification, (methyl 3-[(2-aminoethy )amino]-2-[(2-aminoethyl) aminomethyl ]propionate)copper(II) perchlorate, [Cu(2)](ClO4)2. This complex crystallizes in the monoclinic space group P21/c, a 12.763(6), b 9.176(2), c 16.32(2)Ǻ, β 112.49 (6

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27

Krishnaswamy, G., P. A. Suchetan, S. Sreenivasa, S. Naveen, N. K. Lokanath, and D. B. Aruna Kumar. "Crystal structure of ethyl (6-hydroxy-1-benzofuran-3-yl)acetate sesquihydrate." Acta Crystallographica Section E Structure Reports Online 70, no. 12 (2014): 541–43. http://dx.doi.org/10.1107/s1600536814024349.

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In the title hydrate, C12H12O4·1.5H2O, one of the water molecules in the asymmetric unit is located on a twofold rotation axis. The molecule of the benzofuran derivative is essentially planar (r.m.s. deviation for the non-H atoms = 0.021 Å), with the ester group adopting a fully extended conformation. In the crystal, O—H...O hydrogen bonds between the water molecules and the hydroxy groups generate a centrosymmetricR66(12) ring motif. TheseR66(12) rings are fused, forming a one-dimensional motif extending along thec-axis direction.

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28

Kennedy, Alan R., Abedawn I. Khalaf, Fraser J. Scott, and Colin J. Suckling. "Four pyrrole derivatives used as building blocks in the synthesis of minor-groove binders." Acta Crystallographica Section E Crystallographic Communications 73, no. 2 (2017): 254–59. http://dx.doi.org/10.1107/s2056989017001177.

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The title nitropyrrole-based compounds, C7H8N2O4, (I) (ethyl 4-nitro-1H-pyrrole-2-carboxylate), its derivative C12H14N2O4, (II) [ethyl 4-nitro-1-(4-pentynyl)-1H-pyrrole-2-carboxylate], C15H26N4O3, (III) {N-[3-(dimethyamino)propyl]-1-isopentyl-4-nitro-1H-pyrrole-2-carboxamide}, and C20H27N9O5, (IV) {1-(3-azidopropyl)-4-(1-methyl-4-nitro-1H-pyrrole-2-carboxamido)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide}, are intermediates used in the synthesis of modified DNA minor-groove binders. In all four compounds, the nitro groups lie in the plane of the pyrrole ring. In compounds (I) and (II)

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29

Oniya, O. O., A. Saleh, F. B. Akande, and D. T. Adeyemi. "Characterization of Eggshell: A Heterogeneous Catalyst in Transesterification of Sand Apple (Parinari polyandra) Seed Oil." Journal of Applied Sciences and Environmental Management 25, no. 7 (2021): 1179–85. http://dx.doi.org/10.4314/jasem.v25i7.12.

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   The objective of this study was to characterize a low cost heterogeneous catalyst from the transesterification of sand apple (Parinari polyandra B.) biodiesel. Sand apple fruits were processed and oil was extracted using solvent extraction method. Raw eggshells were calcined at 800°C for 120 min in the muffle furnace. Surface properties of the raw and calcined eggshell were characterized using Fourier Transformed Infrared Radiation (FTIR) and X-Ray Fluorescence (XRF). Transesterification of the Sand Apple Oil (SASO) with ethanol in the presence of the calcined catalyst to

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30

Fun, Hoong-Kun, Chin Sing Yeap, K. V. Sujith, and B. Kalluraya. "Ethyl 4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (2009): o1229. http://dx.doi.org/10.1107/s1600536809016365.

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In the title compound, C18H19ClN4O3, the dihydropyrimidinone ring adopts a flattened boat conformation. The dihedral angle between the phenyl and pyrazole rings is 43.39 (6)°. An intramolecular C—H...O contact generates anS(8) ring motif that stabilizes the molecular conformation and precludes the carbonyl O atom of the ester group from forming intermolecular interactions. Molecules are linked into centrosymmetric dimers by pairs of N—H...O hydrogen bonds and the dimers are linked into infinite chains along [101] by N—H...N hydrogen bonds.

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31

Fall, Serigne Abdou Khadir, Sara Hajib, Younas Aouine, et al. "X-ray Structure Determination of Naphthalen-2-yl 1-(Benzamido(diethoxyphosphoryl)methyl)-1H-1,2,3-triazole-4-carboxylate." Molbank 2022, no. 2 (2022): M1360. http://dx.doi.org/10.3390/m1360.

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We have previously published on a new triazolic phosphonic α-amino ester in position 4 on the triazole ring of a naphthalene ester. The aim of the present paper was to describe its crystallographic study by XRD. The crystal structure of naphthalen-2-yl 1-(benzamido(diethoxyphosphoryl)methyl)-1H-1,2,3-triazole-4-carboxylate was determined by single-crystal X-ray diffraction. This compound crystallizes in the monoclinic system, space group P21/c. The naphthalene system is almost planar and makes dihedral angles of 67.1(2)° and 63.9(2)° with the triazole ring and the phenyl cycle, respectively. T

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32

Al-Waleedy, Safiyyah A. H., Shaaban K. Mohamed, Joel T. Mague, Mehmet Akkurt, Mohamed S. Abbady, and Etify A. Bakhite. "Crystal structure and Hirshfeld surface analysis of ethyl 2-({5-acetyl-3-cyano-6-methyl-4-[(E)-2-phenylethenyl]pyridin-2-yl}sulfanyl)acetate." Acta Crystallographica Section E Crystallographic Communications 77, no. 7 (2021): 730–33. http://dx.doi.org/10.1107/s2056989021005600.

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In the title molecule, C21H20N2O3S, the styryl and ester substituents are displaced to opposite sides of the plane of the pyridine ring. In the crystal, C—H...O hydrogen bonds form chains extending parallel to the a-axis direction, which pack with partial intercalation of the styryl and ester substituents. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H...H (43.6%), C...H/H...C (15.6%), O...H/H...O (14.9%) and N...H/H...N (11.2%) contacts.

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33

Suhaili, Refilda, Lucy Prima Ardi, Emil Salim, and Mai Efdi. "Analisis GC-MS ekstrak tanaman terfermentasi (ETT) dari kulit buah jengkol (Pithecellobium jiringa Prain)." CHEMPUBLISH JOURNAL 5, no. 1 (2020): 36–45. http://dx.doi.org/10.22437/chp.v5i1.7957.

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Analysis of active compounds in fermented plant extract (FPE) from the ngapi nut peel using Effective Microorganism-4 (EM-4) has been done by Gas Chromatography-Mass Spectroscopy (GC-MS). There were 88 compounds found in fermented plant extract, the major content with the area above 1% were 7 compounds such as succinic acid; ethyl hydrogen succinate; 1,2,3-benzetriol; 3,3-dimethylhexanal; L-proline, 1-methyl-5-oxo-methyl ester; 3-methoxycinnamic acid and hexadecanoic acid. Based GC-MS analysis, fermented plant extract indicated that several compounds that have potential as biopesticides.

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34

Haidukevich, V. A., S. K. Petkevich, E. G. Karankevich, et al. "Synthesis of acylic derivatives of prolylleucylglycinamide." Proceedings of the National Academy of Sciences of Belarus, Chemical Series 55, no. 4 (2019): 429–35. http://dx.doi.org/10.29235/1561-8331-2019-55-4-429-435.

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Tert-butyloxycarbonylprolylleucylglycinamide is obtained both by the interaction of tert-butyloxycarbonylprol ylleucylglycine ethyl ester with a methanolic ammonia solution and by the reaction of glycine amide with a mixed anhydride which was synthesized from tert-butyloxycarbonylprolylleucine and isobutylchloroformate. The removal of the tert-butyloxycarbonyl group by the action of formic acid or a dioxane solution of hydrogen chloride and treatment of the resulting salts with the corresponding base yielded a prolylleucylglycinamide, by the interaction of which with acetic, benzoic or 5-pheny

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35

Fehlhammer, Wolf Peter, Dagobert Achatz, Ulrike Plaia, and Alfons Völkl. "Metallkomplexe funktioneller Isocyanide, XIV [1] [3+2]-Cycloadditionen zwischen Metallo-Nitrilyliden und CS 2 und Carbenübertragung: Thiazolin-2-yliden-Komplexe von Chrom, Wolfram und Palladium / Metal Complexes of Functional Isocyanides, XIV [1] [3+2] Cycloadditions between Metallo Nitrile Ylids and CS 2 and Carbene Transfer: Thiazoline-2-ylidene Complexes of Chromium, Tungsten and Palladium." Zeitschrift für Naturforschung B 42, no. 6 (1987): 720–27. http://dx.doi.org/10.1515/znb-1987-0614.

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AbstractMetal-coordinated α-deprotonated ethyl isocyanoacetate reacts with carbon disulfide in a [3+2]- cycloaddition to give 1.3-thiazolin-2-ylidene complexes, the exo-sulfur function of which has been methylated and coordinated to platinum. The structure of (3) has been determined by X-ray methods. Inter alia, a surprising shortage of electron derealization in the heterocycle and strong hydrogen bonding between pairs of molecules through their NH- and CO-ester groups have been found. On reacting 3 with PdCl2(η-cyclooctadiene-1,5), carbene transfer occurs to give .

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36

Abbassi, Najat, El Mostapha Rakib, Abdellah Hannioui, Mohamed Saadi, and Lahcen El Ammari. "Ethyl 3-[6-(4-methoxybenzenesulfonamido)-2H-indazol-2-yl]propanoate monohydrate." Acta Crystallographica Section E Structure Reports Online 69, no. 2 (2013): o190—o191. http://dx.doi.org/10.1107/s1600536812051975.

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In the title compound, C19H21N3O5S·H2O, the central indazole system is essentially planar (r.m.s. deviation = 0.012 Å), while both the benzene ring and the mean plane defined by the non-H atoms of the ethyl propionic ester unit (r.m.s. deviation = 0.087 Å) are nearly perpendicular to the indazole plane, as indicated by the dihedral angles of 82.45 (8) and 75.62 (8)°, respectively. Consequently, the molecule adopts a U-shaped geometry. In the crystal, the water molecule, which is linked to the indazole system by a strong O—H...N hydrogen bond, is also involved in two additional N—H...O and O—H.

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37

Umadevi, M., P. Raju, R. Yamuna, A. K. Mohanakrishnan, and G. Chakkaravarthi. "Crystal structure of ethyl 2-phenyl-9-phenylsulfonyl-9H-carbazole-3-carboxylate." Acta Crystallographica Section E Crystallographic Communications 71, no. 10 (2015): o725—o726. http://dx.doi.org/10.1107/s205698901501662x.

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In the title compound, C27H21NO4S, the dihedral angles between the carbazole ring system (r.m.s. deviation = 0.015 Å) and the sulfur-bonded and directly linked benzene rings are 79.98 (11) and 53.51 (18)°, respectively. The benzene rings subtend a dihedral angle of 48.4 (2)°. The ethyl side chain of the ester group has an extended conformation [C—O—C—C = −172.3 (3)°]. In the crystal, inversion dimers linked by pairs of weak C—H...O hydrogen bonds generateR22(22) loops. The dimers are linked by weak C—H...π and π–π [centroid-to-centroid distances ranging from 3.5042 (14) to 3.888 (2) Å] interac

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38

Lin, Yu-Feng, Hsueh-Chou Lai, Chen-Sheng Lin, et al. "Discovery of Potent Dengue Virus NS2B-NS3 Protease Inhibitors Among Glycyrrhizic Acid Conjugates with Amino Acids and Dipeptides Esters." Viruses 16, no. 12 (2024): 1926. https://doi.org/10.3390/v16121926.

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This study investigated a library of known and novel glycyrrhizic acid (GL) conjugates with amino acids and dipeptide esters, as inhibitors of the DENV NS2B-NS3 protease. We utilized docking algorithms to evaluate the interactions of these GL derivatives with key residues (His51, Asp75, Ser135, and Gly153) within 10 Å of the DENV-2 NS2B-NS3 protease binding pocket (PDB ID: 2FOM). It was found that compounds 11 and 17 exhibited unique binding patterns, forming hydrogen bonds with Asp75, Tyr150, and Gly153. Based on the molecular docking data, conjugates 11 with L-glutamic acid dimethyl ester, 1

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39

Mnguni, Malitsatsi J., and Andreas Lemmerer. "A structural study of 4-aminoantipyrine and six of its Schiff base derivatives." Acta Crystallographica Section C Structural Chemistry 71, no. 2 (2015): 103–9. http://dx.doi.org/10.1107/s2053229614027247.

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Six derivatives of 4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one (4-aminoantipyrine), C11H13N3O, (I), have been synthesized and structurally characterized to investigate the changes in the observed hydrogen-bonding motifs compared to the original 4-aminoantipyrine. The derivatives were synthesized from the reactions of 4-aminoantipyrine with various aldehyde-, ketone- and ester-containing molecules, producing (Z)-methyl 3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]but-2-enoate, C16H19N3O3, (II), (Z)-ethyl 3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-

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40

Shaik, Althaf, Sivapriya Kirubakaran, and Vijay Thiruvenkatam. "Crystal structure and Hirshfeld surface analysis of ethyl 5-phenylisoxazole-3-carboxylate." Acta Crystallographica Section E Crystallographic Communications 73, no. 4 (2017): 531–34. http://dx.doi.org/10.1107/s2056989017003127.

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The title compound, C12H11NO3, is an intermediate used in the synthesis of many drug-like molecules. The molecule is almost planar, with the phenyl ring inclined to the isoxazole ring by 0.5 (1)°. The ester moiety has an extended conformation and is almost in the same plane with respect to the isoxazole ring, as indicated by the O—C—C—N torsion angle of −172.86 (18)°. In the crystal, molecules are linkedviapairs of C—H...O hydrogen bonds with the same acceptor atom, forming inversion dimers with twoR21(7) ring motifs. The molecules stack in layers lying parallel to (10-3). Analysis using Hirsh

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41

Balitskii, Alexander I., Karol F. Abramek, Tomasz K. Osipowicz, et al. "Hydrogen-Containing “Green” Fuels Influence on the Thermal Protection and Formation of Wear Processes Components in Compression-Ignition Engines Modern Injection System." Energies 16, no. 8 (2023): 3374. http://dx.doi.org/10.3390/en16083374.

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The article describes the impact of hydrogen-containing vegetable fuels consumption with modern injection apparatus. The fuel in question is B100 rapeseed oil ethyl ester. The process of atomizing fuel in the engine at high temperature and in a high pressure chamber plays an important role in the combustion processes in the CI engine. The elements responsible for supplying fuel to the engine’s combustion chamber are the injectors and the injection pump. The paper presents the construction and operation of modern injection pumps and fuel injectors, the methods of their diagnosis are discussed,

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42

Degueilcastaing, M., C. Navarro, F. Ramon, and B. Maillard. "Intramolecular Homolytic Displacement. XXIII. Selectivity in the Induced Decomposition of Ethyl t-Butylperoxymethylpropenoate by Radicals Formed From Methyl Propanoate and Derivatives." Australian Journal of Chemistry 48, no. 2 (1995): 233. http://dx.doi.org/10.1071/ch9950233.

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Thermal decomposition of t-butyl peracetate in a solution of ethyl t- butylperoxymethylpropenoate in methyl propanoate led to the products of substitution of the three different hydrogens in the molecule of the methyl ester by the 2,3-epoxy-2-ethoxycarbonylpropyl group. An SHi reaction on the peroxide function, following the addition to the double bond, is responsible for the formation of these epoxides . Such a result is due to the low regioselectivity of the hydrogen abstraction from methyl propanoate by t- butoxyl radicals, and no improvement could be obtained by changing the relative ratio

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43

Danish, Muhammad, Muhammad Nawaz Tahir, Uzma Anwar, and Muhammad Asam Raza. "Crystal structure of ethylN-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamate." Acta Crystallographica Section E Crystallographic Communications 71, no. 4 (2015): o267. http://dx.doi.org/10.1107/s2056989015006106.

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In the title compound, C14H17N3O3, the dihedral angle between the benzene ring and the five-membered dihydropyrazole ring is 52.26 (9)°. The ethyl ester group is approximately planar (r.m.s. deviation 0.0568 Å) and subtends an angle 67.73 (8)° to the pyrazole ring. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with anR22(10) ring motif. Weaker C—H...O contacts link these dimers into a three-dimensional network of molecules stacked along thea-axis direction. Offset π–π stacking interactions between the benzene rings [centroid-to-centroid dista

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44

Bergkamp, Jesse J., Benjamin D. Sherman, Ernesto Mariño-Ochoa, et al. "Synthesis and characterization of silicon phthalocyanines bearing axial phenoxyl groups for attachment to semiconducting metal oxides." Journal of Porphyrins and Phthalocyanines 15, no. 09n10 (2011): 943–50. http://dx.doi.org/10.1142/s1088424611003847.

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A series of axial phenoxy substituted octabutoxy silicon phthalocyanines bearing ethyl carboxylic ester and diethyl phosphonate groups have been prepared from the corresponding phenols in pyridine. Axial bis-hydroxy silicon phthalocyanine was prepared using an adaptation of a reported protocol [1, 2] from the octabutoxy free-base phthalocyanine. The phenols bear either carboxylic ester or phosphonate groups, which upon deprotection can serve as anchoring groups for attaching the phthalocyanines to semiconducting metal oxides used in dye sensitized solar cells (DSSCs). All the phthalocyanines o

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45

Huang, Chenxin, Yuxiang Wang, Jie Qiang та ін. "Inclusion of α-Linolenic acid ethyl ester in flaxseed oil with β-Cyclodextrin by hydrogen bonding". Food Chemistry 472 (квітень 2025): 142860. https://doi.org/10.1016/j.foodchem.2025.142860.

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46

Jeck, Reinhard, Michael Scholze, Anja Tischlich, Christoph Woenckhaus, and Jürgen Zimmermann. "New Reactive Coenzyme Analogues for Affinity Labeling of NAD+ and NADP+ Dependent Dehydrogenases." Zeitschrift für Naturforschung C 50, no. 7-8 (1995): 476–86. http://dx.doi.org/10.1515/znc-1995-7-803.

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Abstract Reactive coenzyme analogues ω-(3-diazoniumpyridinium)alkyl adenosine diphosphate were prepared by reaction of ω-(3-aminopyridinium)alkyl adenosine diphosphate with nitrous acid. In these compounds the nicotinamide ribose is substituted by hydrocarbon chains of varied lengths (n-ethyl to n-pentyl). The diazonium compounds are very unstable and decompose rapidly at room temperature. They show a better stability at 0 °C. L actate and alcohol dehydrogenase do not react with any of the analogues. Glyceraldehyde-3-phosphate dehydrogenase reacts rapidly with the diazonium pentyl compound. D

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47

Curry, Kenneth, Hugh McLennan, Steven J. Rettig, and James Trotter. "The synthesis and X-ray structures of the geometric isomers of 1-amino-1,2-cyclopentanedicarboxylic acid." Canadian Journal of Chemistry 71, no. 1 (1993): 76–83. http://dx.doi.org/10.1139/v93-011.

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The geometric isomers of 1-amino-1,2-cyclopentanedicarboxylic acid were isolated as the hydrolysis products of 2-cyclopentanecarboxylic acid-5,5′-hydantoin. The hydantoin ester was formed from ethyl -2-oxocyclopentanecarboxylate via a Bucherer–Bergs reaction. Hydrolysis of the hydantoin at elevated temperatures gave a mixture of trans- and cis-1 -amino-1,2-cyclopentanedicarboxylic acids indicating epimerization during hydrolysis. The trans product has not been described previously and the cis not extensively characterized. X-ray crystallography reveals that both isomers are zwitterionic in the

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48

Mosier-Boss, P. A., and S. H. Lieberman. "The role of hydrogen bonding in the selectivity of l-cysteine methyl ester (CYSM) and l-cysteine ethyl ester (CYSE) for chloride ion." Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 61, no. 5 (2005): 845–54. http://dx.doi.org/10.1016/j.saa.2004.06.011.

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49

Li, Kui, Ruoling Xu, Mengting Kuang, Wei Ma, and Ning Li. "Bioassay-Guided Isolation and Identification of Xanthine Oxidase Inhibitory Constituents from the Fruits of Chaenomeles speciosa (Sweet) Nakai." Molecules 29, no. 18 (2024): 4468. http://dx.doi.org/10.3390/molecules29184468.

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Chaenomeles speciosa (Sweet) Nakai (C. speciosa) is a traditional Chinese herbal medicine that possesses not only abundant nutritional value but also significant medicinal properties. The extracts of C. speciosa fruits effectively reduce urate levels, but the specific chemical constituents responsible for this effect in C. speciosa fruits are still unknown. Therefore, this study aims to investigate and analyze the structure–activity relationships of these constituents to better understand their ability to lower uric acid. Activity-guided fractionation and purification processes were used to is

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50

Ravikumar, Krishnan, Balasubramanian Sridhar, Venkatasubramanian Hariharakrishnan, and Awadesh Narain Singh. "Three novel benzothiazine-fused triazoles as potential centrally acting muscle relaxants." Acta Crystallographica Section C Crystal Structure Communications 68, no. 11 (2012): o475—o480. http://dx.doi.org/10.1107/s0108270112040759.

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The structures of the novel triazolobenzothiazines 2,4-dihydro-1H-benzo[b][1,2,4]triazolo[4,3-d][1,4]thiazin-1-one (IDPH-791), C9H7N3OS, (I), a potential muscle relaxant, its benzoyl derivative, 2-(2-oxo-2-phenylethyl)-2,4-dihydro-1H-benzo[b][1,2,4]triazolo[4,3-d][1,4]thiazin-1-one, C20H17N3O4S, (II), and the β-keto ester derivative, ethyl 3-oxo-2-(1-oxo-2,4-dihydro-1H-benzo[b][1,2,4]triazolo[4,3-d][1,4]thiazin-2-yl)-3-phenylpropanoate, C17H13N3O2S, (III), are the first examples of benzothiazine-fused triazoles in the crystallographic literature. The heterocyclic thiazine rings in all three st

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