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Journal articles on the topic 'Atom Rings'

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Published: 5 June 2025

Last updated: 15 July 2025

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1

S., C. RAKSHIT, and HAZRA BIREN. "Topology and Symmetry in Atom Rings, Clusters and Complexes." Journal of Indian Chemical Society Vol. 73, Sep 1996 (1996): 453–59. https://doi.org/10.5281/zenodo.5902000.

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Chemistry Department, University of Burdwan, Bmdwan-713 104 <em>Manuscript received 28 June 1994, revised 21 December 1994, accepted 18 January 1995</em> The degeneracies of energy eigenstates of the normal modes of vibration and of the group orbitals are generally treated within the disciplines of quantum mechanics and group theory. It is shown how such degeneracies of ring and cluster molecules of sulphur, phosphorus, selenium and tellurium as well as the ir's of the group orbitals of homoligand complexes can be dealt with topologically. That topology and symmetry in such molecules mutua

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2

Sun, Ying, Hui Wang, and Wei-Guo Jia. "Crystal structure of 3,3′-diisopropyl-1,1′-(pyridine-2,6-diyl)bis[1H-imidazole-2(3H)-thione]." Acta Crystallographica Section E Crystallographic Communications 71, no. 4 (2015): o255. http://dx.doi.org/10.1107/s2056989015005642.

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In the title compound, C17H21N5S2, the dihedral angles between the central pyridine ring and its pendant imidazole rings are 29.40 (9) and 40.77 (9)°; the pendant rings are twisted in an opposite sense with respect to the central ring. In each case, the S atom is approximately anti to the N atom of the pyridine ring. For both substituents, the H atom attached to the central C atom of the isopropyl group is approximately syn to the S atom in the attached ring. In the crystal, molecules are linked by weak C—H...S interactions, generatingC(5) chains propagating along [001].

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3

Kivijärvi, Lauri, and Matti Haukka. "Crystal structure of the borabenzene–2,6-lutidine adduct." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (2015): o944. http://dx.doi.org/10.1107/s2056989015020599.

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In the title compound, C12H14BN, the complete molecule is generated by a crystallographic twofold axis, with two C atoms, the B atom and the N atom lying on the rotation axis. The dihedral angle between the borabenzene and pyridine rings is 81.20 (6)°. As well as dative electron donation from the N atom to the B atom [B—N = 1.5659 (18) Å], the methyl substituents on the lutidine ring shield the B atom, which further stabilizes the molecule. In the crystal, weak aromatic π–π stacking between the pyridine rings [centroid–centroid separation = 3.6268 (9) Å] is observed, which generates [001] colu

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4

Toze, Flavien A. A., Dmitry S. Poplevin, Fedor I. Zubkov, Eugeniya V. Nikitina, Ciara Porras, and Victor N. Khrustalev. "Crystal structure of methyl (3RS,4SR,4aRS,11aRS,11bSR)-5-oxo-3,4,4a,5,7,8,9,10,11,11a-decahydro-3,11b-epoxyazepino[2,1-a]isoindole-4-carboxylate." Acta Crystallographica Section E Crystallographic Communications 71, no. 10 (2015): o729—o730. http://dx.doi.org/10.1107/s2056989015016679.

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The title compound, C15H19NO4, is the a product of the esterification of the corresponding carbonic acid with methanol. The molecule comprises a fused tetracyclic system containing three five-membered rings (2-pyrrolidinone, tetrahydrofuran and dihydrofuran) and one seven-membered ring (azepane). The five-membered rings have the usual envelope conformations, with the quaternary C atom being the flap atom for the 2-pyrrolidinone ring, and the ether O atom being the common flap atom for the remaining rings. The seven-membered azepane ring adopts a chair conformation with the methine and middle m

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5

Durgun, Mustafa, Hasan Türkmen, Tuncay Tunç, and Tuncer Hökelek. "4-{[4-(Dimethylamino)benzylidene]amino}benzenesulfonamide." Acta Crystallographica Section E Structure Reports Online 70, no. 6 (2014): o726—o727. http://dx.doi.org/10.1107/s1600536814012136.

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The title Schiff base compound, C15H17N3O2S, is non-planar with a dihedral angle of 69.88 (4)° between the planes of the benzene rings. In the crystal, pairs of N—H...N hydrogen bonds, between the sulfonamide nitrogen-H atom and the azomethine N atom, link the molecules into inversion dimers, formingR22(16) ring motifs. These dimers are linked by N—H...O hydrogen bonds, between the sulfonamide nitrogen-H atom and one sulfonamide O atom, forming sheets lying parallel to (100). Within the sheets there are weak parallel slipped π–π interactions involving inversion-related benzenesulfonamide rings

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6

Westcott, Barry L., Guy Crundwell, and Nilda L. Alicea-Velázquez. "Tetraaqua[3-oxo-1,3-bis(pyridinium-2-yl)propan-1-olato]nickel(II) tribromide dihydrate." Acta Crystallographica Section E Crystallographic Communications 76, no. 2 (2020): 270–72. http://dx.doi.org/10.1107/s205698902000081x.

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The crystal structure of the title compound, [Ni(C13H11N2O2)(H2O)4]Br3·2H2O, contains an octahedral NiII atom coordinated to the enol form of 1,3-dipyridylpropane-1,3-dione (dppo) and four water molecules. Both pyridyl rings on the ligand are protonated, forming pyridinium rings and creating an overall ligand charge of +1. The protonated nitrogen-containing rings are involved in hydrogen-bonding interactions with neighoring bromide anions. There are many additional hydrogen-bonding interactions involving coordinated water molecules on the NiII atom, bromide anions and hydration water molecules

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7

Arslan, Hakan, Don VanDerveer, İsmail Özdemir, Serpil Demir та Bekir Çetinkaya. "{1,3-Bis(3,4,5-trimethoxybenzyl)-3,4,5,6-tetrahydropyrimidin-2-ylidene}chloro(η4-cycloocta-1,5-diene)rhodium(I)". Acta Crystallographica Section E Structure Reports Online 63, № 3 (2007): m770—m771. http://dx.doi.org/10.1107/s1600536807006794.

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In the title complex, [RhCl(C8H12)(C24H32N2O6)], the Rh atom is coordinated by a Cl atom, one C atom of the tetrahydropyrimidine ring and the two double bonds of cyclooctadiene. Each of the tetrahydropyrimidine and cyclooctadiene rings is puckered.

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8

Bouayad, Kaoutar, Youssef Kandri Rodi, Youness Ouzidan, El Mokhtar Essassi, Mohamed Saadi, and Lahcen El Ammari. "Crystal structure of 5-chloro-1,3-bis[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-benzimidazol-2(3H)-one." Acta Crystallographica Section E Crystallographic Communications 71, no. 10 (2015): o735—o736. http://dx.doi.org/10.1107/s2056989015016102.

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In the title compound, C17H19ClN4O5, the benzimidazole fused-ring system is essentially planar, the maximum deviation from the mean plane being 0.06 (1) Å. Both oxazolidine rings are nearly planar, the maximum deviations from the mean planes are 0.071 (13) and 0.070 (10) Å. The dihedral angle between the mean planes of the oxazolidine rings is 69.9 (7)°. The benzimidazole mean plane makes the dihedral angles of 43.9 (6) and 45.6 (6)° with the two oxazolidine rings. In the crystal, the molecules are linked together by weak C—H...O hydrogen bonds building zigzag tapes running along thecaxis. The

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9

Demircan, Aydın, Ersin Temel, Muhammet Kasım Kandemir, Medine Çolak, and Orhan Büyükgüngör. "(3aR,6S,7aR)-7a-Chloro-6-methyl-2-(4-nitrophenylsulfonyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole." Acta Crystallographica Section E Structure Reports Online 69, no. 11 (2013): o1628—o1629. http://dx.doi.org/10.1107/s1600536813026329.

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In the title compound, C15H15ClN2O5S, the tetrahydrofuran ring adopts an envelope conformation with the O atom as the flap. The pyrrolidine ring adopts an envelope conformation with the chlorine-substituted C atom as the flap. In the crystal, two types of C—H...O hydrogen bonds generateR22(20) andR44(26) rings, with adjacent rings running parallel toacplane. Further C—H...O hydrogen bonds form aC(6) chain, linking the molecules in theb-axis direction.

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10

Zhao, Xue-Feng, Jia-Jia Li, Hai-Ru Li, et al. "Viable aromatic BenHn stars enclosing a planar hypercoordinate boron or late transition metal." Physical Chemistry Chemical Physics 20, no. 10 (2018): 7217–22. http://dx.doi.org/10.1039/c7cp06955c.

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11

Annie, C. F., M. Sithambaresan, and M. R. Prathapachandra Kurup. "Crystal structure of (E)-2-[(2-hydroxy-4-methoxyphenyl)(phenyl)methylidene]-N-phenylhydrazine-1-carboxamide." Acta Crystallographica Section E Crystallographic Communications 71, no. 4 (2015): 427–30. http://dx.doi.org/10.1107/s2056989015005757.

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The title compound, C21H19N3O3, has anEconformation about the azomethine double bond. The central moiety of the hydrazinecarboxamide moiety [–N—N—C(=O)—N–] has an almost coplanar arrangement [maximum deviation for the C atom = 0.010 (2) Å]. This central moiety is flanked by three aromatic rings and its mean plane makes dihedral angles of 24.7 (1), 72.91 (12) and 34.26 (11) Å, respectively, with the phenolic ring, the phenyl ring attached to the same C atom as the phenolic ring, and the phenylhydrazine ring. The adjacent phenolic and phenyl rings are twisted away from each other to reduce steri

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12

Müller, Manuela, Hans-Wolfram Lerner та Michael Bolte. "Bis{μ-[(diphenylphosphoryl)methyl](phenyl)bis(1H-pyrazol-1-yl)boranuido}dilithium". Acta Crystallographica Section E Structure Reports Online 70, № 6 (2014): m237. http://dx.doi.org/10.1107/s1600536814011945.

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The title compound, [Li2(C25H23BN4OP)2], features a centrosymmetric dimeric complex. The four-memberered Li2O2ring is exactly planar due to symmetry. The Li atom is four-coordinated by two O atoms and by two N atoms of two different pyrazole rings. The dihedral angle between two pyrazole rings bonded to the same B atom is 45.66 (9)°. The B—N—N—Li—N—N metalla ring adopts a boat conformation. The crystal packing is stabilized by van der Waals interactions only.

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13

Hu, Shu-Zhi, Lu Jin, Tong Yu, Hai-Yan Tian, and Ren-Wang Jiang. "Brusatol." Acta Crystallographica Section E Structure Reports Online 68, no. 6 (2012): o1592—o1593. http://dx.doi.org/10.1107/s1600536812018582.

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The title compound, C26H32O11, is composed of an α,β-unsaturated cyclohexanone ring (A), two cyclohexane rings (B and C), a six-membered lactone ring (D) and tetrahydrofuran ring (E). Ring A exists in a half-chair conformation with a C atom displaced by 0.679 (2) Å from the mean plane through the remaining five atoms. Ring B exists in a normal chair conformation. Both rings C and D exist in a twisted-chair conformation due to the O-atom bridge and the carbonyl group in rings C and D, respectively. Ring E shows an envelope conformation with a C atom displaced by 0.761 (1) Å from the mean plane

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14

Sowmya, Haliwana B. V., Tholappanavara H. Suresha Kumara, Jerry P. Jasinski, Sean P. Millikan, and Christopher Glidewell. "Crystal structure of (E)-2-fluorobenzaldehyde (pyridin-2-yl)hydrazone." Acta Crystallographica Section E Crystallographic Communications 71, no. 5 (2015): o362—o363. http://dx.doi.org/10.1107/s2056989015007823.

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The title compound, C12H10FN3, is approximately planar: the dihedral angles between the mean plane of the central N—N=C spacer unit and the fluorobenzene and pyridine rings are 14.50 (13) and 4.85 (15)°, respectively, while the dihedral angle between the aromatic rings is 16.29 (6)°. The F atom lies at the same side of the molecule as the N atom of the pyridine ring. In the crystal, inversion dimers linked by pairs of N—H...N hydrogen bonds generateR22(8) loops. Molecules related by translation in theadirection are linked by two π–π stacking interactions involving pairs of benzene rings and pa

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15

Barrera, Jannis, Victoria A. Smolenski, Jerry P. Jasinski, and Jesús Pastrán. "Synthesis and Crystal Structure of C1-Symmetric 3,3′-Bi(1,1′-dinaphthyl-camphopyrazole)." Journal of Crystallography 2016 (May 31, 2016): 1–5. http://dx.doi.org/10.1155/2016/1217867.

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The compound 3,3′-bi(1,1′-dinaphthyl-camphopyrazole) 1, C42H42O4, was obtained in good yield and structurally characterized by 1H and 13C NMR spectroscopy, elemental analysis, and X-ray diffraction. It consists of a 3,3′-bipyrazole group with each pyrazole ring containing a fused camphor group and a naphthalene ring bonded to the adjacent nitrogen atom in the ring. Both of the trimethyl, 5-membered rings of the fused camphor group form an envelope with the apex carbon atom as the flap in each case. In the crystal, weak π–π stacking interactions are observed between nearby 6-carbon rings of the

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16

Hökelek, Tuncer, Hakan Dal, Barış Tercan, Özgür Aybirdi, and Hacali Necefoğlu. "Diaquabis[4-(dimethylamino)benzoato](isonicotinamide)zinc(II)." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (2009): m651—m652. http://dx.doi.org/10.1107/s1600536809017620.

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The molecule of the title ZnIIcomplex, [Zn(C9H10NO2)2(C6H6N2O)(H2O)2], contains two 4-(dimethylamino)benzoate (DMAB) ligands, one isonicotinamide (INA) ligand and two water molecules; one of the DMAB ions acts as a bidentate ligand while the other and INA are monodentate ligands. The four O atoms in the equatorial plane around the Zn atom form a distorted square-planar arrangement, while the distorted octahedral coordination is completed by the N atom of the INA ligand and the O atom of the water molecule in the axial positions. Intramolecular C—H...O hydrogen bonding results in the formation

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17

Odabas˛ogˇlu, Mustafa, Çigˇdem Albayrak, Orhan Büyükgüngör, and Peter Lönnecke. "2-{[Tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2H)-one and its 6-hydroxy and 6-methoxy derivatives." Acta Crystallographica Section C Crystal Structure Communications 59, no. 11 (2003): o616—o619. http://dx.doi.org/10.1107/s0108270103020997.

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The title compounds, 2-{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2H)-one, C11H15NO4, (I), 6-hydroxy-2-{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2H)-one, C11H15NO5, (II), and 6-methoxy-2-{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2H)-one, C12H17NO5, (III), adopt the keto–amine tautomeric form, with the formal hydroxy H atom located on the N atom, and the NH group and oxo O atom display a strong intramolecular N—H...O hydrogen bond. The N—H...O hydrogen-bonded rings are almost planar and coupled with the cyclohexadiene rings. The c

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18

Savithri, M. P., M. Suresh, R. Raghunathan, R. Raja, and A. SubbiahPandi. "Crystal structure of methyl 7-phenyl-6a,7,7a,8,9,10-hexahydro-6H,11aH-thiochromeno[3,4-b]pyrrolizine-6a-carboxylate." Acta Crystallographica Section E Crystallographic Communications 71, no. 8 (2015): o627—o628. http://dx.doi.org/10.1107/s2056989015014024.

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In the title compound, C22H23NO2S, the inner pyrrolidine ring (A) adopts an envelope conformation with the methine C atom opposite the fused C—N bond as the flap. The thiopyran ring (C) has a half-chair conformation and its mean plane is inclined to the fused benzene ring by 1.74 (11)°, and by 60.52 (11)° to the mean plane of pyrrolidine ringA. In the outer pyrrolidine ring (B), the C atom opposite the fused C—N bond is disordered [site-occupancy ratio = 0.427 (13):0.573 (13)] and both rings have envelope conformations, with the disordered C atom as the flap. The planes of the phenyl ring and

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19

Manimaran, A., K. Sethusankar, S. Ganesan, and S. Ananthan. "Crystal structure of 3-methyl-2,6-bis(4-methyl-1,3-thiazol-5-yl)piperidin-4-one." Acta Crystallographica Section E Structure Reports Online 70, no. 9 (2014): o1055. http://dx.doi.org/10.1107/s1600536814018856.

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In the title compound, C14H17N3OS2, the central piperidinone ring adopts a chair conformation and the thiazole rings are inclined to its mean plane by 80.16 (12) and 67.15 (12)°. The O atom and methyl group C atom deviate significantly from the mean plane of the central piperidinone ring, by 0.8138 (2) and 0.3175 (2) Å, respectively. The dihedral angle between the thiazole rings is 51.88 (13)°. In the crystal, molecules are linkedviaC—H...O hydrogen bonds, forming zigzagC(10) chains running parallel to [001].

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20

El Fal, Mohammed, Youssef Ramli, El Mokhtar Essassi, Mohamed Saadi, and Lahcen El Ammari. "The crystal structure of 1,5-dibenzyl-1H-pyrazolo[3,4-d]pyrimidine-4(5H)-thione." Acta Crystallographica Section E Crystallographic Communications 71, no. 2 (2015): o95—o96. http://dx.doi.org/10.1107/s205698901402828x.

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In the title compound, C19H16N4S, the pyrazolo[3,4-d]pyrimidine ring is close to being planar, with the greatest deviation from the mean plane being 0.023 (2) Å for the C atom bearing the thione S atom. The two phenyl rings are nearly perpendicular to the fused ring system [dihedral angles = 71.4 (2) and 78.1 (2)°], but are oriented in opposite directions; the dihedral angle between the phenyl rings is 32.22 (16)°. In the crystal, linear supramolecular chains along [101] are sustained by C—H...S interactions.

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21

Liu, Yan-Min, Chun-Yan Liu, and Ai-Guo Meng. "1,1′-Ethylenebis(4-aminopyridinium) dibromide." Acta Crystallographica Section E Structure Reports Online 62, no. 4 (2006): o1350—o1351. http://dx.doi.org/10.1107/s1600536806007975.

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In the title compound, C12H16N4 2+·2Br−, the molecule has a centre of symmetry at the mid-point of the central C—C bond and a mirror plane passes through the amino N atom, the attached C atom, the ring N atom, and the linking chain C atom; the Br anion lies on a position of site symmetry m. The two pyridyl rings are parallel to each other.

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22

Tang, Hong-Jin, Xiao-Feng Yuan, Hai-Yan Tian, Li-Jun Ruan, and Ren-Wang Jiang. "Deacetylcinobufalactam monohydrate." Acta Crystallographica Section E Structure Reports Online 70, no. 6 (2014): o651—o652. http://dx.doi.org/10.1107/s1600536814010046.

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The title compound, C24H33NO4·H2O, the reaction product of deacetylcinobufagin with ammonium acetate, consists of three cyclohexane rings (A,BandC), one five-membered ring (D), one six-membered lactone ring (E) and an epoxide ring (F). The stereochemistry of the ring junctures areA/B cis,B/C trans,C/D cisandD/F cis. Cyclohexane ringsA,BandChave normal chair conformations. The five-membered ringDadopts an envelope conformation (with the C atom bearing the lactone ring as the flap) and the lactone ringEis planar. In the crystal, hydroxy and water O—H...O and amine N—H...O hydrogen bonds involvin

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23

Mertsalov, Dmitriy F., Maryana A. Nadirova, Lala V. Chervyakova, et al. "Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1H-isoindol-1-one." Acta Crystallographica Section E Crystallographic Communications 77, no. 3 (2021): 237–41. http://dx.doi.org/10.1107/s205698902100116x.

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In the title compound, C15H15Br2NO2, two bridged tetrahydrofuran rings adopt envelope conformations with the O atom as the flap. The pyrrolidine ring also adopts an envelope conformation with the spiro C atom as the flap. In the crystal, the molecules are linked into dimers by pairs of C—H...O hydrogen bonds, thus generating R 2 2(18) rings. The crystal packing is dominated by H...H, Br...H, H...π and Br...π interactions. One of the Br atoms is disordered over two sites with occupation ratio of 0.833 (8):0.167 (8).

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24

Srinivasan, Thothadri, Panneerselvam Yuvaraj, Boreddy S. R. Reddy, and Devadasan Velmurugan. "8,8-Dimethyl-8,9-dihydro-7H-chromeno[2,3-b]quinoline-10,12-dione." Acta Crystallographica Section E Structure Reports Online 69, no. 2 (2013): o254. http://dx.doi.org/10.1107/s1600536813001050.

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In the title compound, C18H15NO3, the fused benzopyran and pyridine rings are essentially coplanar [r.m.s. deviation = 0.0533 Å with a maximum deviation of 0.080 (1) Å for a benzene C atom]. The cyclohexanone ring adopts an envelope conformation with the dimethyl-substituted C atom 0.660 (2) Å out of the plane formed by the remaining ring atoms (r.m.s. deviation = 0.0305 Å). The dihedral angle between the mean planes of the pyran and cyclohexanone rings is 12.95 (6)°. In the crystal, molecules are linkedviaC—H...O hydrogen bonds, leading to chains running along [011].

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25

Xu, Hao-Long, Han-Dong Yin, and Gang Li. "Aqua(2-chloronicotinato)triphenyltin(IV)." Acta Crystallographica Section E Structure Reports Online 62, no. 4 (2006): m685—m686. http://dx.doi.org/10.1107/s160053680600626x.

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The title complex, [Sn(C6H5)3(C6H3ClNO2)(H2O)], is five-coordinate with a distorted trigonal–bipyramidal geometry in the solid state. The O atom of the carboxylate group occupies one of the axial sites and the O atom of the water molecule occupies the other. Water H atoms are involved in an intermolecular hydrogen-bonded network with the uncoordinated carboxylate O atom and the pyridine N atom; the interactions lead to two types of rings.

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26

Gao, Shan, and Seik Weng Ng. "2-{[(Pyridin-2-yl)amino]methyl}phenol." Acta Crystallographica Section E Structure Reports Online 68, no. 8 (2012): o2473. http://dx.doi.org/10.1107/s1600536812031340.

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The planes of the aromatic rings of the title compound, C12H12N2O, are twisted by 50.33 (15)°. The phenol O atom is a hydrogen-bond donor to the pyridine N atom, resulting in the formation of an eight-membered ring in the molecule. The amino N atom is a hydrogen-bond donor to the phenol O atom of an adjacent molecule; this hydrogen bond leads to the formation of a helical chain that runs along theaaxis.

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27

Qiu, Xiao-Yang, Wei-Sheng Liu, and Hai-Liang Zhu. "1,5-Bis(4-chlorophenyl)-3-(4-pyridyl)pentane-1,5-dione." Acta Crystallographica Section E Structure Reports Online 62, no. 5 (2006): o1826—o1827. http://dx.doi.org/10.1107/s1600536806012694.

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The title compound, C22H17Cl2NO2, has been synthesized and characterized by single-crystal X-ray diffraction. In the crystal structure, the two benzene rings and the pyridyl group lie in a propeller arrangement around the central C atom, thereby minimizing the steric effects between these rings.

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28

Arafath, Md Azharul, Huey Chong Kwong, Farook Adam та Mohd R. Razali. "6,6′-[(1E,1′E)-Oxybis(4,1-phenylene)bis(azanylylidene)bis(methanylylidene)]bis(2-methylphenol): supramolecular assemblies in two dimensions mediated by weak C—H...N, C—H...O and C—H...π interactions". Acta Crystallographica Section E Crystallographic Communications 74, № 5 (2018): 687–90. http://dx.doi.org/10.1107/s2056989018005959.

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The title compound, C28H24N2O3, is a flexible Schiff base, having a dihedral angle of 59.53 (5)° between the mean planes of two phenyl rings bounded in the centre by a single O atom. The dihedral angles between the mean planes of the phenyl rings bonded to the central O atom and the mean planes of the terminal methylphenol rings are 31.47 (6) and 36.03 (5)°, respectively. The sp 2-hybridized character of the azanylylidene groups is confirmed by their bond lengths and bond angles. In the crystal, molecules are linked into centrosymmetric dimers by weak C—H...N interactions and connected into di

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29

Tan, Ming Yueh, Karen A. Crouse, Thahira Begum S. A. Ravoof, and Edward R. T. Tiekink. "Crystal structure of 1-{(Z)-[(2E)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-ylidene]amino}-3-ethylthiourea." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (2015): o1047—o1048. http://dx.doi.org/10.1107/s2056989015023531.

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In the title thiosemicarbazone compound, C18H18ClN3S, the CN3S residue is almost planar (r.m.s. deviation = 0.0031 Å) and forms dihedral angles of 65.99 (7) and 34.60 (10)° with the phenyl and chlorobenzene rings, respectively; the dihedral angle between the aromatic rings is 85.13 (8)°. The conformation about the C=N bond isZ, and that about the C=C bonds isE. The imine N and ethyl N atoms aresynand are linked by an ethyl–imine N—H...N hydrogen bond. This H atom also forms an intermolecular hydrogen bond to the thione S atom, resulting in a supramolecular helical chain propagating along theba

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30

Ghorab, Mostafa M., Mansour S. Al-Said, Maged S. Abdel-Kader, Madhukar Hemamalini, and Hoong-Kun Fun. "Absolute configuration of (1S,2S)-3-methyl-2-phenyl-2,3-dihydrothiazolo[2,3-b]quinazolin-5-one." Acta Crystallographica Section E Structure Reports Online 68, no. 4 (2012): o927—o928. http://dx.doi.org/10.1107/s160053681200832x.

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The absolute structure of the molecule in the crystal of the title compound, C17H14N2OS, was determined by the refinement of the Flack parameter to 0.0 (2) based on 1011 Friedel pairs. The quinazoline ring is essentially planar, with a maximum deviation of 0.037 (2) Å. The thiazole ring is distorted from planarity [maximum deviation = 0.168 (2) Å] and adopts a slightly twisted envelope conformation, with the C atom as the flap atom. The central thiazole ring makes dihedral angles of 7.01 (8) and 76.80 (10)° with the quinazoline and phenyl rings, respectively. The corresponding angle between th

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31

Affan, Md Abu, Md Abdus Salam, Ismail Jusoh, Seik Weng Ng та Edward R. T. Tiekink. "Chlorido{4-cyclohexyl-1-[1-(pyridin-2-yl-κN)ethylidene]thiosemicarbazidato-κ2N1,S}diphenyltin(IV)". Acta Crystallographica Section E Structure Reports Online 68, № 4 (2012): m435—m436. http://dx.doi.org/10.1107/s1600536812010902.

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The distorted octahedral geometry about the SnIVatom in the title compound, [Sn(C6H5)2(C14H19N4S)Cl], is defined by theN,N,S-tridentate Schiff base ligand, two mutuallytrans ipso-C atoms of the Sn-bound phenyl groups, and the Cl atom which istransto the azo N atom. The two five-membered chelate rings and pyridyl ring are almost coplanar with the dihedral angle between the outer five-membered chelate and pyridine rings being 5.39 (8)°. Centrosymmetric dimers feature in the crystal packing mediated by N—H...S hydrogen bonds, leading to eight-membered {...HNCS}2synthons. The dimeric aggregates ar

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32

Lynch, Daniel E., and Glyn D. Jones. "Geometry of the 2-aminoheterocyclic–carboxylic acid R 2 2(8) graph set: implications for crystal engineering." Acta Crystallographica Section B Structural Science 60, no. 6 (2004): 748–54. http://dx.doi.org/10.1107/s0108768104023791.

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The geometry of the R_2^2(8) graph set formed between a 2-aminoheterocyclic ring containing an Nsp 2 atom (in the 1-position of the ring) and a carboxylic acid has been studied. Collating data from known co-crystal structures containing five- and six-membered heterocyclic rings from the Cambridge Structural Database revealed unexpected differences between two kinds of non-hydrogen contact distances, and between specific bond distances and angles of the heterocycle. Not only were the interatomic non-hydrogen distances between the N atoms (heterocycle) and O atoms (carboxylate) asymmetric, but a

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33

Wu, Xiang-Wen, Qing-Long Li, Jian-Ping Ma та Yu-Bin Dong. "cyclo-Tetrakis{μ-N′-[(8-oxidoquinolin-7-yl)methylidene]isonicotinohydrazidato}tetrazinc tetrahydrate". Acta Crystallographica Section E Structure Reports Online 68, № 6 (2012): m727—m728. http://dx.doi.org/10.1107/s1600536812018995.

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In the title compound, [Zn4(C16H10N4O2)4]·4H2O, the N′-[(8-oxidoquinolin-7-yl)methylidene]isonicotinohydrazidate (L 2−) ligand binds to the metal ions, forming stable five- and six-membered chelate rings, leaving the pyridyl groups free. The compound is a tetranuclear ZnII complex centered about a fourfold roto-inversion axis, with the ligand coordinating in the doubly deprotonated form. The ZnII atom has a distorted square-pyramidal geometry being coordinated by one N and two O-atom donors from the doubly deprotonated L 2− ligand, and by one N atom and one O-atom donor from a symmetry-related

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34

Bouraoui, Hazem, Ali Boudjada, Noudjoud Hamdouni, Youcef Mechehoud, and Jean Meinnel. "Crystal structure of 1,1′-[selanediylbis(4,1-phenylene)]bis(2-chloroethan-1-one)." Acta Crystallographica Section E Crystallographic Communications 71, no. 12 (2015): o935—o936. http://dx.doi.org/10.1107/s2056989015019969.

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In the title molecule, C16H12Cl2O2Se, the C—Se—C angle is 100.05 (14)°, with the dihedral angle between the planes of the benzene rings being 69.92 (17)°. The average endocyclic angles (Se—Car—Car; ar = aromatic) facing the Se atom are 120.0 (3) and 119.4 (3)°. The Se atom is essentially coplanar with the benzene rings, with Se—Car—Car—Cartorsion angles of −179.2 (3) and −179.7 (3)°. In the crystal, molecules are linkedviaC—H...O hydrogen bonds forming chains propagating along thea-axis direction. The chains are linkedviaC—H...π interactions, forming a three-dimensional network.

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35

Sureshbabu, N., and V. Sughanya. "6-Hydroxy-5-[(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-enyl)(4-nitrophenyl)methyl]-1,3-dimethylpyrimidine-2,4(1H,3H)-dione." Acta Crystallographica Section E Structure Reports Online 69, no. 11 (2013): o1690—o1691. http://dx.doi.org/10.1107/s1600536813028584.

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In the title compound, C21H23N3O7, the pyrimidinedione ring adopts a screw-boat conformation, whereas the cyclohexenone ring adopts an envelope conformation, with the C atom bearing the methyl groups as the flap atom. The dihedral angle between the mean planes of the pyrimidinedione and cyclohexenone rings is 58.78 (2)°. The pyrimidinedione and cyclohexenone rings form dihedral angles of 59.94 (3) and 54.73 (2)°, respectively, with the 4-nitrophenyl ring. Relatively strong intramolecular O—H...O hydrogen bonds are observed. In the crystal, molecules are linked by C—H...O hydrogen bonds, formin

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36

Hong, Yan-Ping, Bao-An Song, and Xin-Chen Shangguan. "Dimethyl [(4-fluorophenyl)(6-methoxybenzothiazol-2-ylamino)methyl]phosphonate." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (2009): o1199—o1200. http://dx.doi.org/10.1107/s1600536809015384.

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In the molecule of title compound, C17H18FN2O4PS, both the benzene ring with its conjunction C atom and the benzothiazole ring with its conjunction N atom are close to planar (the maximum deviations are 0.0267 and 0.0427 Å for the benzene and benzothiazole rings, respectively), the dihedral angle between the planes of the benzothiazole and benzene rings is 119.05 (3)°. The molecular packing is stabilized by intermolecular N—H...O, C—H...N and C—H...F hydrogen bonding, and by C—H...π and π–π stacking interactions [centroid–centroid distances = 2.99 (2), 2.96 (3), 2.88 (2) and 3.773 (4) Å].

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37

Saliu, Kuburat O., Josef Takats, and Michael J. Ferguson. "Bis[tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborato]ytterbium(II) toluene solvate." Acta Crystallographica Section E Structure Reports Online 65, no. 6 (2009): m643—m644. http://dx.doi.org/10.1107/s1600536809017152.

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In the title compound, [Yb(C24H40BN6)2]·C7H8, the Yb atom is coordinated by two tris(3-tert-butyl-5-methylpyrazol-1-yl)hydridoborate [TptBu,Me] ligands. One ligand binds in the κ3mode, throuh three N atoms of the pyrazolyl rings, the other ligand coordinates through two N atoms of the pyrazolyl rings and the H atom attached to the central Bviaan agostic-type interaction through the B—H group of the second TptBu,Meligand, giving an overall distorted octahedral geometry. One of thetert-butyl groups is disordered over two sites, with occupancies of 0.65 and 0.35.

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38

Said, Musa A., Bayan L. Al Belewi, and David L. Hughes. "Crystal structure of 4-methyl-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane." Acta Crystallographica Section E Crystallographic Communications 72, no. 7 (2016): 1021–24. http://dx.doi.org/10.1107/s2056989016009993.

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The title molecule, C5H9O3P, has a bicyclo[2.2.2] structure with the P atom at the prow and the bridge-head C atom, with the bonded methyl group, at the stern. The three six-membered rings in the bicyclo[2.2.2] structure have essentially identical good boat conformations.

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39

Turney, Toby, Wenhui Zhang, Allen G. Oliver, and Anthony S. Serianni. "Structural properties of D-mannopyranosyl rings containing O-acetyl side-chains." Acta Crystallographica Section C Structural Chemistry 75, no. 8 (2019): 1166–74. http://dx.doi.org/10.1107/s2053229619008817.

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The crystal structures of 1,2,3,4,6-penta-O-acetyl-α-D-mannopyranose, C16H22O11, and 2,3,4,6-tetra-O-acetyl-α-D-mannopyranosyl-(1→2)-3,4,6-tri-O-acetyl-α-D-mannopyranosyl-(1→3)-1,2,4,6-tetra-O-acetyl-α-D-mannopyranose, C40H54O27, were determined and compared to those of methyl 2,3,4,6-tetra-O-acetyl-α-D-mannopyranoside, methyl α-D-mannopyranoside and methyl α-D-mannopyranosyl-(1→2)-α-D-mannopyranoside to evaluate the effects of O-acetylation on bond lengths, bond angles and torsion angles. In general, O-acetylation exerts little effect on the exo- and endocyclic C—C and endocyclic C—O bond len

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40

Revathi, B. K., D. Reuben Jonathan, K. Kalai Sevi, K. Dhanalakshmi, and G. Usha. "Crystal structure of (4-hydroxypiperidin-1-yl)(4-methylphenyl)methanone." Acta Crystallographica Section E Crystallographic Communications 71, no. 11 (2015): o817—o818. http://dx.doi.org/10.1107/s2056989015018307.

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In the title compound, C13H17NO2, the dihedral angle between the planes of the piperidine and benzene rings is 51.7 (2)°. The bond-angle sum around the N atom [359.8 (3)°] indicatessp2hybridization of the atom. In the crystal, O—H...O hydrogen bonds link the molecules, forming chains along [001].

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41

Dayon, Daniel J., John R. E. Toland, and Chris P. Search. "Atom gyroscope with disordered arrays of quantum rings." Journal of Physics B: Atomic, Molecular and Optical Physics 43, no. 11 (2010): 115302. http://dx.doi.org/10.1088/0953-4075/43/11/115302.

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42

Long, Fei, Robert A. Nicholls, Paul Emsley, et al. "AceDRG: a stereochemical description generator for ligands." Acta Crystallographica Section D Structural Biology 73, no. 2 (2017): 112–22. http://dx.doi.org/10.1107/s2059798317000067.

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The programAceDRGis designed for the derivation of stereochemical information about small molecules. It uses local chemical and topological environment-based atom typing to derive and organize bond lengths and angles from a small-molecule database: the Crystallography Open Database (COD). Information about the hybridization states of atoms, whether they belong to small rings (up to seven-membered rings), ring aromaticity and nearest-neighbour information is encoded in the atom types. All atoms from the COD have been classified according to the generated atom types. All bonds and angles have al

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43

Yennawar, Hemant P., John Tierney, Patrick D. Hullihen, and Lee J. Silverberg. "Crystal structures of 2,3-bis(4-chlorophenyl)-1,3-thiazolidin-4-one andtrans-2,3-bis(4-chlorophenyl)-1,3-thiazolidin-4-one 1-oxide." Acta Crystallographica Section E Crystallographic Communications 71, no. 3 (2015): 264–67. http://dx.doi.org/10.1107/s2056989015001954.

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In the crystal structures of the title compounds, C15H11Cl2NOS, (1), and C15H11Cl2NO2S, (2), wherein (2) is the oxidized form of (1), the thiazolidine ring is attached to two chlorophenyl rings. The chlorophenyl ring on the 2-carbon atom position points in the same direction as that of the S atom in (1), while in (2), the S atom points in the opposite direction. The O atom on the chiral S atom in (2) istransto the chlorophenyl ring on the 2-carbon. The chlorophenyl ring planes in each structure are close to orthogonal, making dihedral angles of 78.61 (6) and 87.46 (8)° in (1) and (2), respecti

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44

Saranya, Matheswaran, Annamalai Subashini, Chidambaram Arunagiri, and Packianathan Thomas Muthiah. "Crystal structure of 2-{[(2-chlorophenyl)imino]methyl}phenol." Acta Crystallographica Section E Crystallographic Communications 71, no. 1 (2015): o48. http://dx.doi.org/10.1107/s2056989014026978.

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In the title compound, C13H10ClNO, the dihedral angle between the planes of the aromatic rings is 51.42 (9)° and an intramolecular O—H...N hydrogen bond closes anS(6) ring. The Cl atom and the N atom aresyn. No directional interactions beyond van der Waals contacts are observed in the crystal.

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45

Hu, Hua-Nan, and Shi-Yong Liu. "(E)-N′-(3-Fluorobenzylidene)-4-methylbenzohydrazide." Acta Crystallographica Section E Structure Reports Online 68, no. 6 (2012): o1643. http://dx.doi.org/10.1107/s1600536812019484.

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In the title compound, C15H13FN2O, the dihedral angle between the benzene rings is 16.9 (2)°. The F atom and the O atom are in a syn conformation. In the crystal, molecules are linked by N—H...O hydrogen bonds to generate C(4) chains propagating along the b-axis direction.

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46

Shi, Xin-Wei, Qiang-Qiang Lu, Jun-Hui Zhou, and Xin-Ai Cui. "Crystal structure ofN-deacetyllappaconitine." Acta Crystallographica Section E Crystallographic Communications 71, no. 8 (2015): o576—o577. http://dx.doi.org/10.1107/s2056989015012335.

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The title compound, C30H42N2O7[systematic name: (1S,4S,5S,7S,8S,9S,10S,11S,13R,14S,16S,17R)-20-ethyl-4,8,9-trihydroxy-1,14,16-trimethoxyaconitan-4-yl 2-aminobenzoate], isolated from roots ofAconitum sinomontanumNakai, is a typical aconitane-type C19-diterpenoid alkaloid, which crystallizes with two independent molecules in the asymmetric unit. The conformations of the two independent molecules are closely similar. Each molecule comprises four six-membered rings (A,B,DandE) including one six-membered N-containing heterocyclic ring (E), and two five-membered rings (CandF). RingsA,BandEadopt chai

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47

Tinguiano, Daniel, Adama Sy, Ibrahima Elhadj Thiam, Mohamed Gaye, and Pascal Retailleau. "(S,E)-3-[(2-Hydroxybenzylidene)amino]-2-(2-hydroxyphenyl)-2,3-dihydroquinazolin-4(1H)-one." Acta Crystallographica Section E Structure Reports Online 68, no. 8 (2012): o2374—o2375. http://dx.doi.org/10.1107/s1600536812030012.

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In the title compound, C21H17N3O3, the dihydroquinazoline ring adopts a screw-boat conformation and its stereogenic C atom has anSconfiguration. The dihedral angle between the mean planes of the two hydroxyphenyl rings is 86.61 (12)°. The amino H atom forms an intramolecular hydrogen bond with a phenol O atom, while the hydrazine N atom acts as an acceptor for the H atom of the other phenol group. In the crystal, O—H...N and O—H...O hydrogen bonds and weak C—H...centroid(π-ring) intermolecular interactions are observed, forming chains along [1-10] and [110].

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48

Eren, Bilge, Selçuk Demir, Hakan Dal, and Tuncer Hökelek. "4-Methyl-N-(4-methylphenylsulfonyl)-N-phenylbenzenesulfonamide." Acta Crystallographica Section E Structure Reports Online 70, no. 3 (2014): o238—o239. http://dx.doi.org/10.1107/s1600536814002086.

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The whole molecule of the title compound, C20H19NO4S2, is generated by twofold rotational symmetry. The N atom is located on the twofold rotation axis and has a trigonal-planar geometry. It is bonded by two S atoms of two symmetry-related 4-methylphenylsulfonyl groups and by the C atom of the phenyl ring, which is bisected by the twofold rotation axis. The benzene and phenyl rings are oriented at a dihedral angle of 51.48 (5)° while the pendant benzene rings are inclined to one another by 87.76 (9)°. In the crystal, weak C—H...O hydrogen bonds link the molecules, forming a three-dimensional ne

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49

Meenatchi, C. Selva, R. Vishnupriya, J. Suresh, S. Raja Rubina, S. Selvanayagam, and S. R. Bhandari. "Crystal structures of (12E)-12-(4-benzylidene)-7,7,16-trimethyl-3-(4-methylphenyl)-1-oxa-16-azatetracyclo[11.2.1.0^2,11.0^4,9]hexadeca-2(11),4(9)-dien-5-one and (12E)-12-(4-bromobenzylidene)-73-(4-bromophenyl)-,7,16-trimethyl-10-oxa-16-azatetracyclo[11.2.1.0^2,11.0^4,9]hexadeca-2(11),4(9)-dien-5-one." Acta Crystallographica Section E Crystallographic Communications 79, no. 4 (2023): 392–96. http://dx.doi.org/10.1107/s205698902300275x.

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The title compounds, C32H35NO2, (I), and C30H29Br2NO2, (II), differ by the presence of a bromine atom instead of a methyl atom in the para position of two benzene rings of compound (II). The two compounds have a structural overlap r.m.s. deviation of 0.27 Å. The pyran and seven-membered cycloheptene rings in both structures adopt boat and boat-sofa conformations, respectively. Intra- and intermolecular C—H...O hydrogen bonds are responsible for the consolidation of the crystal packing of both molecules. In addition to this, weak C—H...π interactions are also observed. The intermolecular intera

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50

Chen, Gao-Zhi, Xiao-Yan Wei, Yi Wang, Lu-Qing Ren, and Xiao-Kun Li. "3′′-(2-Fluorobenzylidene)-4′-(2-fluorophenyl)-1′-methyldispiro[acenaphthylene-1,2′-pyrrolidine-3′,1′′-cyclopentane]-2,2′′-dione." Acta Crystallographica Section E Structure Reports Online 69, no. 2 (2013): o249—o250. http://dx.doi.org/10.1107/s1600536812051550.

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In the title compound, C33H25F2NO2, the acenaphthene ring system forms dihedral angles of 50.93 (14) and 36.89 (14)° with the benzene rings. The pyrrolidine and cyclopentanone rings adopt envelope (with the N atom as the flap) and twisted conformations, respectively. In the crystal, C—H...O and C—H...F interactions link the molecules.

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