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Journal articles on the topic 'Solvatomorphism'

Author: Grafiati

Published: 4 June 2021

Last updated: 6 September 2023

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1

Grell, Toni, Mauro Barbero, Franco Pattarino, Giovanni Battista Giovenzana, and Valentina Colombo. "Solvatomorphism of Moxidectin." Molecules 26, no. 16 (August 11, 2021): 4869. http://dx.doi.org/10.3390/molecules26164869.

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The solvatomorphism of the anthelmintic drug moxidectin is investigated, and a new solvatomorph with nitromethane is reported. Moreover, the hitherto unknown crystal structures of the solvatomorphs with ethanol and 2-propanol are reported and discussed. The thermal characterization of these solvatomorphs through variable-temperature powder X-ray diffraction analysis (VT-PXRD) is also described, providing new insights into the crystallochemistry of this active pharmaceutical ingredient.

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2

Brittain, Harry G. "Polymorphism Solvatomorphism 2008." Journal of Pharmaceutical Sciences 99, no. 9 (September 2010): 3648–64. http://dx.doi.org/10.1002/jps.21966.

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3

Pike, Sarah J., Andrew D. Bond, and Christopher A. Hunter. "Solvatomorphism of Reichardt's dye." CrystEngComm 20, no. 21 (2018): 2912–15. http://dx.doi.org/10.1039/c8ce00480c.

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4

Brittain, Harry G. "Polymorphism and Solvatomorphism 2005." Journal of Pharmaceutical Sciences 96, no. 4 (April 2007): 705–28. http://dx.doi.org/10.1002/jps.20772.

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5

Brittain, Harry G. "Polymorphism and Solvatomorphism 2006." Journal of Pharmaceutical Sciences 97, no. 9 (September 2008): 3611–36. http://dx.doi.org/10.1002/jps.21274.

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6

Brittain, Harry G. "Polymorphism and Solvatomorphism 2007." Journal of Pharmaceutical Sciences 98, no. 5 (May 2009): 1617–42. http://dx.doi.org/10.1002/jps.21518.

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7

Brittain, Harry G. "Polymorphism and Solvatomorphism 2009." Journal of Pharmaceutical Sciences 100, no. 4 (April 2011): 1260–79. http://dx.doi.org/10.1002/jps.22386.

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8

Brittain, Harry G. "Polymorphism and Solvatomorphism 2010." Journal of Pharmaceutical Sciences 101, no. 2 (February 2012): 464–84. http://dx.doi.org/10.1002/jps.22788.

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9

Xing, Cheng, Guo shun Zhang, Ning bo Gong, Guan hua Du, and Yang Lu. "New crystal forms and amorphous phase of sophoricoside: X-ray structures and characterization." Royal Society Open Science 6, no. 1 (January 2019): 181905. http://dx.doi.org/10.1098/rsos.181905.

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Sophoricoside, which is an isoflavone glycoside found in many plant species, has recently attracted attention because of its anti-fertility activity. One solvent-free form, two solvatomorphs and an amorphous phase of sophoricoside are reported for the first time. X-ray diffractometry, differential scanning calorimetry, thermal gravimetric analysis and Fourier-transform infrared spectroscopy were used to characterize the different forms. The results show that factors such as crystal symmetry, intermolecular arrangement, conformational flexibility, hydrogen-bonding interactions and solvent incorporation lead to different solid-state forms. An investigation of the transformations of the four forms showed that they can interconvert with each other under certain conditions. Amorphous phase and solvatomorphism were unstable but can improve the solubility of sophoricoside in water.

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10

Perlovich, German L., Svetlana V. Blokhina, Nikolay G. Manin, Tatyana V. Volkova, and Valery V. Tkachev. "Polymorphism and solvatomorphism of bicalutamide." Journal of Thermal Analysis and Calorimetry 111, no. 1 (July 10, 2012): 655–62. http://dx.doi.org/10.1007/s10973-012-2540-y.

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11

Macedi, Eleonora, Alessandra Meli, Francesco De Riccardis, Patrizia Rossi, Vincent J. Smith, Leonard J. Barbour, Irene Izzo, and Consiglia Tedesco. "Molecular recognition and solvatomorphism of a cyclic peptoid: formation of a stable 1D porous framework." CrystEngComm 19, no. 32 (2017): 4704–8. http://dx.doi.org/10.1039/c7ce01077j.

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12

Krishnaswamy, Shobhana, Soumyakanta Prusty, Daniel Chartrand, Garry S. Hanan, and Dillip K. Chand. "Conformational Solvatomorphism in a [2]Catenane." Crystal Growth & Design 20, no. 9 (July 20, 2020): 5820–33. http://dx.doi.org/10.1021/acs.cgd.0c00421.

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13

Wang, Xiaoying, Ningbo Gong, Shiying Yang, Guanhua Du, and Yang Lu. "Studies on Solvatomorphism of Betulinic Acid." Journal of Pharmaceutical Sciences 103, no. 9 (September 2014): 2696–703. http://dx.doi.org/10.1002/jps.23853.

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14

Bloch, Witold M., Ravichandar Babarao, and Matthew L. Schneider. "On/off porosity switching and post-assembly modifications of Cu4L4 metal–organic polyhedra." Chemical Science 11, no. 14 (2020): 3664–71. http://dx.doi.org/10.1039/d0sc00070a.

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The crystal packing and porosity of Cu₄L₄ metal–organic polyhedra can be controlled by exploiting their rich solvatomorphism, structural non-rigidity and amenability to covalent post-assembly modifications.

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15

Cleetus, Annie, Gulshan Rani, G. B. Dharma Rao, and Deepak Chopra. "Crystal structures of the anhydrous and two solvated forms of methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate." Acta Crystallographica Section C Structural Chemistry 76, no. 8 (July 23, 2020): 786–94. http://dx.doi.org/10.1107/s2053229620009560.

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Methyl 4-(4-fluorophenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate, (I), was found to exhibit solvatomorphism. The compound was prepared using a classic Biginelli reaction under mild conditions, without using catalysts and in a solvent-free environment. Single crystals of two solvatomorphs and one anhydrous form of (I) were obtained through various crystallization methods. The anhydrous form, C13H13FN2O3, was found to crystallize in the monoclinic space group C2/c. It showed one molecule in the asymmetric unit. The solvatomorph with included carbon tetrachloride, C13H13FN2O3·0.25CCl4, was found to crystallize in the monoclinic space group P2/n. The asymmetric unit revealed two molecules of (I) and one disordered carbon tetrachloride solvent molecule that lies on a twofold axis. A solvatomorph including ethyl acetate, C13H13FN2O3·0.5C4H8O2, was found to crystallize in the triclinic space group P-1 with one molecule of (I) and one solvent molecule on an inversion centre in the asymmetric unit. The solvent molecules in the solvatomorphs were found to be disordered, with a unique case of crystallographically induced disorder in (I) crystallized with ethyl acetate. Hydrogen-bonding interactions, for example, N—H...O=C, C—H...O=C, C—H...F and C—H...π, contribute to the crystal packing with the formation of a characteristic dimer through N—H...O=C interactions in all three forms. The solvatomorphs display additional interactions, such as C—F...N and C—Cl...π, which are responsible for their molecular arrangement. The thermal properties of the forms were analysed through differential scanning calorimetry (DSC), hot stage microscopy (HSM) and thermogravimetric analysis (TGA) experiments.

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16

Gutierrez, Julio, Rodney Eisenberg, Gabrielle Herrensmith, Thomas Tobin, Tonglei Li, and Sihui Long. "Solvatomorphism in (E)-2-(2,6-dichloro-4-hydroxybenzylidene)hydrazinecarboximidamide." Acta Crystallographica Section C Crystal Structure Communications 67, no. 8 (July 6, 2011): o310—o314. http://dx.doi.org/10.1107/s0108270111023845.

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17

du Plessis, Marike, and Leonard J. Barbour. "Supramolecular isomerism and solvatomorphism in a novel coordination compound." Dalton Trans. 41, no. 14 (2012): 3895–98. http://dx.doi.org/10.1039/c1dt11564b.

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18

DELGADO, G., M. GUILLEN, and A. J. MORA. "4-METHYL HYPPURIC ACID: A CASE OF POLYMORPHISM AND SOLVATOMORPHISM." Periódico Tchê Química 16, no. 32 (August 20, 2019): 812–19. http://dx.doi.org/10.52571/ptq.v16.n32.2019.830_periodico32_pgs_812_819.pdf.

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Polymorphism is known as the ability of a solid material to exist in more than one form or crystal structure, with important applications in the preparation of active pharmaceutical ingredients. Characterization of different polymorphs of the specific metabolite of 4-xylene can contribute to the chemical and pharmaceutical industry. Polymorphism is of particular importance in industrial processes, where different physical properties of polymorphic forms can substantially alter the viability and quality of a manufactured product. This is particularly so for the design and production of drugs in the pharmaceutical industry, as varying physical properties between different polymorphs can affect shelf life and durability, solubility, as well as bioavailability and manufacturing of the drug. The crystallization, spectroscopic and X-ray diffraction characterization of two polymorph and one solvatomorph of 4-methylhippuric acid are presented. These compounds crystallizes in different crystalline systems. Polymorph I (4mH-I) crystalize in an orthorhombic cell with space group P212121. Polymorph II (4mHII) crystallizes in a monoclinic space group P21/c. Solvatomorph (4mH-S) crystallizes in a triclinic P-1 cell. All polymorphs crystallize in neutral form. The crystal packing of the three compounds are governed by hydrogen bonds intermolecular interactions of the type N--H···O and O--H···O forming tridimensional networks.

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19

Wang, Wenjing, Kongzhao Su, El-Sayed M. El-Sayed, Miao Yang, and Daqiang Yuan. "Solvatomorphism Influence of Porous Organic Cage on C2H2/CO2 Separation." ACS Applied Materials & Interfaces 13, no. 20 (May 12, 2021): 24042–50. http://dx.doi.org/10.1021/acsami.1c04573.

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20

Petruševski, Gjorgji, Marina Kajdžanoska, Sonja Ugarkovic, Igor Micovski, Gordana Bogoeva-Gaceva, Gligor Jovanovski, and Petre Makreski. "Solvatomorphism of codeine phosphate sesquihydrate—Vibrational spectroscopy and thermoanalytical characterization." Vibrational Spectroscopy 63 (November 2012): 460–68. http://dx.doi.org/10.1016/j.vibspec.2012.09.010.

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21

Iwata, Kentaro, Masatoshi Karashima, and Yukihiro Ikeda. "Cocrystallization Enhanced TAK-441 Aqueous Solubility and Suppressed High Solvatomorphism." Crystal Growth & Design 16, no. 8 (July 8, 2016): 4599–606. http://dx.doi.org/10.1021/acs.cgd.6b00691.

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22

Hazra, Susanta, M. Fátima C. Guedes da Silva, Anirban Karmakar, and Armando J. L. Pombeiro. "1D hacksaw chain bipyridine–sulfonate Schiff base-dicopper(ii) as a host for variable solvent guests." RSC Advances 5, no. 36 (2015): 28070–79. http://dx.doi.org/10.1039/c5ra03126e.

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The current study related to five solvatomorphs containing the 1D hacksaw chain of bipyridine–sulfonate Schiff base-dicopper(ii) as a host provides the first example of a polymeric copper(ii) system with five interconvertible solvatomorphic forms.

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23

Kumar Dey, Sandeep, and Gopal Das. "A selective fluoride encapsulated neutral tripodal receptor capsule: solvatochromism and solvatomorphism." Chemical Communications 47, no. 17 (2011): 4983. http://dx.doi.org/10.1039/c0cc05430e.

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24

Kamiński, Daniel M., Anna A. Hoser, Mariusz Gagoś, Arkadiusz Matwijczuk, Marta Arczewska, Andrzej Niewiadomy, and Krzysztof Woźniak. "Solvatomorphism of 2-(4-Fluorophenylamino)-5-(2,4-dihydroxybenzeno)-1,3,4-thiadiazole Chloride." Crystal Growth & Design 10, no. 8 (August 4, 2010): 3480–88. http://dx.doi.org/10.1021/cg1003319.

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25

Pan, Bochen, Zhanzhong Wang, Yichun Shen, Liangxiao Wei, Hongyuan Wei, and Leping Dang. "Solvatomorphism and phase transformation of CL-20: probing properties and investigating mechanisms." CrystEngComm 22, no. 20 (2020): 3451–62. http://dx.doi.org/10.1039/d0ce00059k.

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26

Lemmer, Helanie, Nicole Stieger, Wilna Liebenberg, and Mino R. Caira. "Solvatomorphism of the Antibacterial Dapsone: X-ray Structures and Thermal Desolvation Kinetics." Crystal Growth & Design 12, no. 3 (February 23, 2012): 1683–92. http://dx.doi.org/10.1021/cg300019f.

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27

Djemel, Abdelhak, Olaf Stefanczyk, Mathieu Marchivie, Elzbieta Trzop, Eric Collet, Cédric Desplanches, Rachid Delimi, and Guillaume Chastanet. "Solvatomorphism-Induced 45 K Hysteresis Width in a Spin-Crossover Mononuclear Compound." Chemistry - A European Journal 24, no. 55 (September 6, 2018): 14760–67. http://dx.doi.org/10.1002/chem.201802572.

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28

Boonprab, Theerapoom, Phimphaka Harding, Keith S. Murray, Wasinee Phonsri, Shane G. Telfer, Adil Alkaş, Rangsiman Ketkaew, Yuthana Tantirungrotechai, Guy N. L. Jameson, and David J. Harding. "Solvatomorphism and anion effects in predominantly low spin iron(iii) Schiff base complexes." Dalton Transactions 47, no. 35 (2018): 12449–58. http://dx.doi.org/10.1039/c8dt02016g.

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29

Sirirak, Jitnapa, David J. Harding, Phimphaka Harding, Lujia Liu, and Shane G. Telfer. "Solvatomorphism and Electronic Communication in FeIII N,N-Bis(salicylidene)-1,3-propanediamine Dimers." Australian Journal of Chemistry 68, no. 5 (2015): 766. http://dx.doi.org/10.1071/ch14441.

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The reaction of H2salpn (H2salpn = N,N′-bis(salicylidene)-1,3-propanediamine) with Fe(ClO4)3 in a ratio of 1 : 1 and 3 : 2, leads to dark red crystals of the solvatomorphs [(salpn)Fe(μ2-salpn)Fe(salpn)]·0.5MeOH (1) and [(salpn)Fe(μ2-salpn)Fe(salpn)]·MeOH (2), respectively. X-Ray crystallographic studies reveal a slightly distorted octahedral geometry and meridional configuration of the N and O donor atoms with one of the salpn ligands acting as a bridge between the two FeIII atoms to create a dimer. The Fe–N/O bond distances for both dimers indicate that the Fe centres are high spin. Supramolecular dimeric pairs are formed in both structures from C–H···π and/or C–H···O interactions. However, the degree of solvation significantly impacts the arrangements of these dimeric pairs with tightly packed 1D chains in 2 and more loosely packed chains in 1. In addition, electrochemical studies reveal weak communication between the two Fe atoms despite the large distance between them and the lack of conjugation across the bridge.

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30

Guan, Shengyang, David C. Mayer, Christian Jandl, Sebastian J. Weishäupl, Angela Casini, and Alexander Pöthig. "Investigation of Solvatomorphism and Its Photophysical Implications for Archetypal Trinuclear Au3(1-Methylimidazolate)3." Molecules 26, no. 15 (July 22, 2021): 4404. http://dx.doi.org/10.3390/molecules26154404.

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A new solvatomorph of [Au3(1-Methylimidazolate)3] (Au3(MeIm)3)—the simplest congener of imidazolate-based Au(I) cyclic trinuclear complexes (CTCs)—has been identified and structurally characterized. Single-crystal X-ray diffraction revealed a dichloromethane solvate exhibiting remarkably short intermolecular Au⋯Au distances (3.2190(7) Å). This goes along with a dimer formation in the solid state, which is not observed in a previously reported solvent-free crystal structure. Hirshfeld analysis, in combination with density functional theory (DFT) calculations, indicates that the dimerization is generally driven by attractive aurophilic interactions, which are commonly associated with the luminescence properties of CTCs. Since Au3(MeIm)3 has previously been reported to be emissive in the solid-state, we conducted a thorough photophysical study combined with phase analysis by means of powder X-ray diffraction (PXRD), to correctly attribute the photophysically active phase of the bulk material. Interestingly, all investigated powder samples accessed via different preparation methods can be assigned to the pristine solvent-free crystal structure, showing no aurophilic interactions. Finally, the observed strong thermochromism of the solid-state material was investigated by means of variable-temperature PXRD, ruling out a significant phase transition being responsible for the drastic change of the emission properties (hypsochromic shift from 710 nm to 510 nm) when lowering the temperature down to 77 K.

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31

Wei, Wei, Guo Wang, Ying Zhang, Feilong Jiang, Mingyan Wu, and Maochun Hong. "A Versatile Tripodal Host with Cylindrical Conformation: Solvatomorphism, Inclusion Behavior, and Separation of Guests." Chemistry - A European Journal 17, no. 7 (January 17, 2011): 2189–98. http://dx.doi.org/10.1002/chem.201002246.

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32

Liu, Xiaoting, Jingliang Cui, Qun Zeng, Liwen Fang, Peng-Yu Liang, Pan-Pan Zhou, Sean Parkin, Tonglei Li, Shigang Ruan, and Sihui Long. "Solvatomorphism and first-time observation of acid–acid catemer in 4-phenylamino-benzoic acids." RSC Advances 13, no. 30 (2023): 21021–35. http://dx.doi.org/10.1039/d3ra04102f.

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A series of 4-phenylamino-benzoic acids (1–8) varying in the substitution position and pattern were synthesized, and their polymorphism was investigated. The rare acid–acid catemer motif was observed for the first time in the crystal structure of one of the compounds.

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33

Shevchenko, Anna, David Din Belle, Saara Tiittanen, Arto Karjalainen, Arto Tolvanen, Veli Pekka Tanninen, Jorma Haarala, Mikko Mäkelä, Jouko Yliruusi, and Inna Miroshnyk. "Coupling Polymorphism/Solvatomorphism and Physical Stability Evaluation with Early Salt Synthesis Optimization of an Investigational Drug." Organic Process Research & Development 15, no. 3 (May 20, 2011): 666–72. http://dx.doi.org/10.1021/op200026f.

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34

Dey, Dhananjay, and Deepak Chopra. "Solvatomorphism in (Z)-4-fluoro-N′-(3-fluorophenyl)benzimidamide: the role of intermolecular O–H⋯F interaction." CrystEngComm 18, no. 42 (2016): 8291–300. http://dx.doi.org/10.1039/c6ce01668e.

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35

Rat, S., K. Ridier, L. Vendier, G. Molnár, L. Salmon, and A. Bousseksou. "Solvatomorphism and structural-spin crossover property relationship in bis[hydrotris(1,2,4-triazol-1-yl)borate]iron(ii)." CrystEngComm 19, no. 24 (2017): 3271–80. http://dx.doi.org/10.1039/c7ce00741h.

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36

Cibian, Mihaela, and Garry S. Hanan. "Geometry and Spin Change at the Heart of a Cobalt(II) Complex: A Special Case of Solvatomorphism." Chemistry - A European Journal 21, no. 26 (April 20, 2015): 9474–81. http://dx.doi.org/10.1002/chem.201500852.

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37

Chen, Yong, Wei Lu, and Chi-Ming Che. "Luminescent Pincer-Type Cyclometalated Platinum(II) Complexes with Auxiliary Isocyanide Ligands: Phase-Transfer Preparation, Solvatomorphism, and Self-Aggregation." Organometallics 32, no. 1 (December 18, 2012): 350–53. http://dx.doi.org/10.1021/om300965b.

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38

Yang, Feng-Lei, Wen-Hao Wu, Ya-Qun Wang, Xin Chen, Bei-Bei Liang, Hong-Li Mi, Gui-Lin Zhang, Xiao-Yu Chen, and Yanhui Shi. "Abundant Solvatomorphism-Tuned Spin Crossover in a Dinuclear Fe(II) Compound: Computational Insights on Molecular Distortion and Packing Effects." Crystal Growth & Design 21, no. 12 (October 26, 2021): 6671–83. http://dx.doi.org/10.1021/acs.cgd.1c00218.

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39

Castañeda, Raúl, Victor N. Khrustalev, Alexandr Fonari, Jean-Luc Bredas, Yulia A. Getmanenko, and Tatiana V. Timofeeva. "Mixed-stack architecture and solvatomorphism of trimeric perfluoro-ortho-phenylene mercury complexes with dithieno[3,2-b:2′,3′-d]thiophene." Journal of Molecular Structure 1100 (November 2015): 506–12. http://dx.doi.org/10.1016/j.molstruc.2015.07.053.

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40

Chopra, Deepak, and Tayur N. Guru Row. "Solvatomorphism in 3-Fluorobenzoylaminophenyl 3-Fluorobenzoate: A Subtle Interplay of Strong Hydrogen Bonds and Weak Intermolecular Interactions Involving Disordered Fluorine." Crystal Growth & Design 6, no. 6 (June 2006): 1267–70. http://dx.doi.org/10.1021/cg060082o.

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41

Stöger, Berthold, Paul Kautny, Daniel Lumpi, Erich Zobetz, and Johannes Fröhlich. "Solvatomorphism of 9,9′-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9H-carbazole]: isostructurality, modularity and order–disorder theory." Acta Crystallographica Section B Structural Science 68, no. 6 (October 23, 2012): 667–76. http://dx.doi.org/10.1107/s0108768112039651.

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During a systematic investigation of the crystallization behaviour of 9,9′-[1,3,4-thiadiazole-2,5-diylbis(2,3-thiophendiyl-4,1-phenylene)]bis[9H-carbazole] (I), six single crystalline solvates were obtained and characterized by X-ray diffraction at 100 K. The structure of the hemi-2-butanone (MEK) solvate contains two crystallographically independent molecules of (I) related by pseudo-inversion symmetry. The structure is polytypic and composed of non-polar (I) layers and polar solvent layers. It can be described according to an extended order–disorder (OD) theory with relaxed vicinity condition. The observed polytype is of a maximum degree of order (MDO). Layer triples of the second MDO polytype are shown by twinning by inversion. The mono-benzene and mono-toluene solvates are isostructural. Whereas the (I) layers are isostructural to those of the idealized description of the hemi-MEK solvate, the solvent layers are non-polar, resulting in a fully ordered structure. The toluene molecule is ordered, the benzene molecule features disorder. The (I) layers in the sesqui-dioxane and sesqui-benzene solvates are isostructural and unrelated to those in the hemi-MEK, mono-benzene and mono-toluene solvates. The solvent layers are isopointal in both sesqui-solvates, but the stacking differs significantly. The hemi-dideuterodichloromethane (DCM-d 2) solvate is made up of two kinds of (I) rods, spaced by DCM-d 2 molecules. Rods of one kind are similar to analogous rods in the sesqui-dioxane and the sesqui-benzene solvates, whereas rods of the other kind are only remotely related to rods in the hemi-MEK solvate.

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42

Germán-Acacio, Juan Manuel, Hugo Juárez Garrido, Reyna Reyes Martinez, and David Morales-Morales. "Solvatomorphism: the inclusion of unexpected guests. An interesting case of study of different solvates in the tecton [Pd(1,10-phen)(2,3,5,6-S-C6F4H)2]." Acta Crystallographica Section A Foundations and Advances 73, a1 (May 26, 2017): a351. http://dx.doi.org/10.1107/s010876731709657x.

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43

Ridgway, Benjamin M., Ana Foi, Rodrigo S. Corrêa, Damian E. Bikiel, Javier Ellena, Fabio Doctorovich, and Florencia Di Salvo. "Conformational and structural diversity of iridium dimethyl sulfoxide complexes." Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73, no. 6 (October 12, 2017): 1032–42. http://dx.doi.org/10.1107/s2052520617011490.

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Transition metal complexes containing dimethyl sulfoxide (DMSO) are important precursors in catalysis and metallodrugs. Understanding the solid-state supramolecular structure is crucial for predicting the properties and biological activity of the material. Several crystalline phases of DMSO-coordinated iridium anions with different cations, potassium (1a) and n-butylammonium (1b), were obtained and their structures determined by X-ray crystallography. Compound (1a) is present in two solvatomorphic forms: α and β; the β form contains disordered solvent water. In addition, the structures exhibit different rotamers of the trans-[IrCl4(DMSO)2]− anion with the trans-DMSO ligands being oriented in anti and gauche conformations. In consideration of these various conformers, the effects of the crystallized solvent and intermolecular interactions on the conformational preferences of the anion are discussed. In addition, density functional theory calculations were used to investigate the energies of the anions in the different conformations. It was found that hydrogen bonds between water and the DMSO complex stabilize the gauche conformation which is the least stable form of the trans-DMSO complex. Consequently, by controlling the number of hydrogen-bond donors and acceptors and the amount of water, it may be possible to obtain different solvatomorphs of clinically significant metallodrugs.

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44

Panini, Piyush, Eline Boel, Luc Van Meervelt, and Guy Van den Mooter. "Solvatomorphism in Miconazole: The Role of Weak C–H···Cl Hydrogen Bonds and C–Cl···Cl–C Halogen Interactions in Similarities and Differences in the Crystal Packing." Crystal Growth & Design 22, no. 4 (March 16, 2022): 2703–24. http://dx.doi.org/10.1021/acs.cgd.2c00112.

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45

Wu, Yun-Deng, Xiao-Lei Zhang, Xiao-Hong Liu, Jian Xu, Mei Zhang, Kun Shen, Si-Han Zhang, Yong-Mei He, Yan Ma, and Ai-Hua Zhang. "The preparation, characterization, structure and dissolution analysis of apremilast solvatomorphs." Acta Crystallographica Section C Structural Chemistry 73, no. 4 (March 6, 2017): 305–13. http://dx.doi.org/10.1107/s2053229617002984.

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Apremilast (AP) {systematic name: (S)-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]-4-acetamidoisoindoline-1,3-dione} is an inhibitor of phosphodieasterase-4 (PDE4) and is indicated for the treatment of adult patients with active psoriatic arthritis. The ability of AP to form solvates has been investigated and three solvatomorphs of AP, namely, the AP ethyl acetate hemisolvate, C22H24N2O7S·0.5C4H8O2, the AP toluene hemisolvate, C22H24N2O7S·0.5C7H8, and the AP dichloromethane monosolvate, C22H24N2O7S·CH2Cl2, were obtained. The three AP solvatomorphs were characterized by X-ray powder diffraction, thermogravimetric analysis and differential scanning calorimetry. Single-crystal X-ray diffraction was used to analyze the structures, crystal symmetry, packing modes, stoichiometry and hydrogen-bonding interactions of the solvatomorphs. In addition, dissolution analyses were performed to study the dissolution rates of different AP solvatomorph tablets in vitro and to make comparisons with commercial apremilast tablets (produced by Celgene); all three solvatomorphs showed similar dissolution rates and similar values of the similarity factor f2 in a comparison of their dissolution profiles.

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Jurić, Marijana, Berislav Perić, Nevenka Brničević, Pavica Planinić, Damir Pajić, Krešo Zadro, Gerald Giester, and Branko Kaitner. "Supramolecular motifs and solvatomorphism within the compounds [M(bpy)3]2[NbO(C2O4)3]Cl·nH2O (M = Fe2+, Co2+, Ni2+, Cu2+and Zn2+; n = 11, 12). Syntheses, structures and magnetic properties." Dalton Trans., no. 6 (2008): 742–54. http://dx.doi.org/10.1039/b707937k.

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Drapała, Jakub, Paulina H. Marek-Urban, Piotr Klimkowski, Karolina A. Urbanowicz, Krzysztof Gontarczyk, Krzysztof Woźniak, Sergiusz Luliński, and Krzysztof Durka. "Design of solvatomorphic structures based on a polyboronated tetraphenyladamantane molecular tecton." CrystEngComm 23, no. 46 (2021): 8169–82. http://dx.doi.org/10.1039/d1ce01297e.

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Vela, Sergi, and Hauke Paulsen. "Deciphering crystal packing effects in the spin crossover of six [FeII(2-pic)3]Cl2 solvatomorphs." Dalton Transactions 48, no. 4 (2019): 1237–45. http://dx.doi.org/10.1039/c8dt04394a.

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Six isostructural solvatomorphs of the same Fe(ii) complex have been reported to display completely different SCO transitions due to tiny differences in their crystal environments. In this paper, we unravel the reasons.

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Mel’nikova, E. K., I. A. Nikovskii, A. V. Polezhaev, and Yu V. Nelyubina. "Solvatomorphs of Iron(II) Complex with N,N'-Disubstituted 2,6-Bis(pyrazol-3-yl)pyridine with a Temperature-Induced Spin Transition in Solution." Russian Journal of Coordination Chemistry 48, no. 8 (August 2022): 493–503. http://dx.doi.org/10.1134/s1070328422080048.

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Abstract The reaction of the tridentate ligand 4-(2,6-bis(5-tert-butyl-1-(2,6-dichlorophenyl)-1H-pyrazol-3-yl)pyridin-4-yl)benzonitrile (L) with iron(II) salt gave the complex [Fe(L)2](BF4)2, which was isolated in a pure state and characterized by elemental analysis, NMR spectroscopy, and X-ray diffraction as two crystal polymorphs differing in the nature of the solvent molecule in the crystal (solvatomorphs I and II). According to the results of X-ray diffraction study (CCDC nos. 2104367 (I), 2104368 (II)), the iron(II) ion in these compounds occurs in different spin states and does not undergo a temperature-induced spin transition, which was previously observed for this complex in solution. The details of supramolecular organization of two solvatomorphs that prevent this transition were studied using the Hirshfeld surface analysis.

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Nicolov, Imirela, Doina Georgescu, Emiliana Laura Andreici Eftimie, Simona Cinta Pinzaru, Roxana Roman, Ionut Ledeti Rita Ambrus, Adelina Cheveresan, and Nicolae M. Avram. "DFT Study of Structure, IR and RAMAN Spectra for Betulinic Acid Solvatomorphs." Revista de Chimie 70, no. 1 (February 15, 2019): 107–11. http://dx.doi.org/10.37358/rc.19.1.6861.

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Combined experimental and theoretical studies on molecular structure of the betulinic acid solvatomorph of ethanol, 2-butanol and isopropyl alcohol solvents, grown by recrystallization method, are reported. Theoretical investigations, in the frame of DFT, are done using the new method of the betulinic acid solvatomorph molecule extraction from the corresponding molecular crystal, based on typical fragmentation scheme and chemical connectivity. For all electrons, a localized basis set of Gaussian type functions TZVP and local gradient corrected functional BP86 were used. Good correlation was found between the calculated and experimental data. Slight differences in the lattice modes spectral range (0-200 cm-1) from experimental Raman spectra suggest slight differences in the crystalline network and highlight the powerful Raman approach in evidencing BA pseudo-polymorphs or solvatomorphs. Data obtained suggest that incorporated solvents to the solvates generaly induced changes in crystal symmetry, intermolecular arrangements, stoichiometry and hydrogen bonding interactions of the analysed solvatomorphs.

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