2008
DOI: 10.1080/08927020802208943
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Crystal structure prediction could have helped the experimentalists with polymorphism in benzamide

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Cited by 18 publications
(16 citation statements)
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“…Recently, clonixin was found to form a solvate with N,N-dimethylformamide. 13 Polymorphism is important both theoretically (CSP) 14,15 and practically. [16][17][18][19] Polymorphism is of particular signicance in pharmaceuticals because different forms of the same API (Active Pharmaceutical Ingredient) may have different kinetic, thermodynamic, surface, mechanical, and packaging properties, which can affect clinical formulation and eventual bioavailability.…”
Section: Introductionmentioning
confidence: 99%
“…Recently, clonixin was found to form a solvate with N,N-dimethylformamide. 13 Polymorphism is important both theoretically (CSP) 14,15 and practically. [16][17][18][19] Polymorphism is of particular signicance in pharmaceuticals because different forms of the same API (Active Pharmaceutical Ingredient) may have different kinetic, thermodynamic, surface, mechanical, and packaging properties, which can affect clinical formulation and eventual bioavailability.…”
Section: Introductionmentioning
confidence: 99%
“…6 Form II is not observed anywhere in the CSP results as is the case for previous CSP studies. 8 Validation by geometry optimization of the original Pba2 structure in the DFT-D potential results in a heavy distortion of 0.88 Å RMSCD, which is well above the threshold of 0.35 Å, thus strongly indicating a problem with the Pba2 structure. 16,17 The geometry optimization highlights a very short carbon−carbon contact of 2.7 Å, which relaxes to 3.6 Å upon geometry optimization ( Figure S1).…”
Section: Resultsmentioning
confidence: 94%
“…In a specific attempt to predict form II, the reported experimental space-group symmetry has been included in a CSP study but without success. 8 In 2013, Ectors et al used computational methods to support the idea that the N and O atoms of the amide group in the crystal structure of form II, which was determined from PXRD data, may have been swapped. 11 Finally, computational methods have been used to suggest a hypothetical polymorph of benzamide, but no details have been released.…”
Section: Introductionmentioning
confidence: 99%
“…16 The three structurally characterized forms of benzamide, however, all show the same hydrogen bonding motifs: Dimers are aligned via further hydrogen bonds to ribbons. 17 Attempts to crystallize this predicted form have, however, so far been unsuccessful, most likely because of the pronounced stability of the dimers even in highly polar solvents. 12,13 For this reason, the polymorph selection is expected to be little in-fluenced by the choice of solvent.…”
Section: Introductionmentioning
confidence: 99%