Dimorphic forms in a non-centrosymmetric environment from a prochiral molecule: Cooperative interplay of strong hydrogen bonds and weak intermolecular interactions

Crystal Growth and Design

Volumn 5, Issue 5, 2005, Pages 1679-1681

  Chopra, Deepak ^a   Row, T N Guru ^a  

^a INDIAN INSTITUTE OF SCIENCE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 25444498913     PISSN: 15287483     EISSN: None     Source Type: Journal    
DOI: 10.1021/cg050175q     Document Type: Article

References (20)

1. Bernstein, J. Polymorphism in Molecular Crystals; Clarendon Press: Oxford, 2002.
2. Dunitz, J. D. ChemBioChem 2004, 5, 614.
3. Bohm, H. J.; Banner, D.; Bendels, S.; Kansy, M.; Kuhn, B.; Muller, K.; Sander, U. O.; Stahl, M. ChemBiochem 2004, 5, 637.
4. Jeschke, P. ChemBioChem 2004, 5, 570.
5. Leroux, F. ChemBioChem 2004, 5, 644.
6. Choudhury, A. R.; Guru Row, T. N. Cryst. Growth Des. 2004, 4, 47.
7. Hulme, A. T.; Price, S. L.; Tocher, D. A. J. Am. Chem. Soc. 2005, 127, 1116.
8. See Supporting Information for PXRD on pure material, simulated powder patterns for the dimorphic forms, DTA, and ORTEP at 90 K.
9. Bruker 2000, SMART (Version 5.625), SAINT (Version 6.45a); Bruker AXS Inc.: Madison, Wisconsin, USA.
10. Altomare, A.; Cascarano, G.; Giacovazzo, C.; Guagliardi, A. SIR92. A program for crystal structure solution. J. Appl. Crystallogr. 1993, 26, 343.
11. Sheldrick, G. M. SHELXL97, Program for crystal structure refinement; University of Göttingen, Germany, 1997.
12. -1, reflections measured = 7419, unique reflections = 1959, reflections observed [I > 2σ(I)] = 1547, R1_obs = 0.054, wR2_obs = 0.123.
13. -1, reflections measured = 4017, unique reflections = 1914, reflections observed [I > 2σ(I)] = 1545, R1_obs = 0.044, wR2_obs = 0.097.
14. 1 (searches 5 and 6). Searches for the individual noncentric space groups were then combined with the word "polymorph", "form", "modification", and "phase", and the resulting search was performed. The results were then compared manually, and the reference codes common to both space groups were selected.
15. Allen, F. H. Acta Crystallogr. 2002, B58, 380.
16. Allen, F. H.; Motherwell, W. D. S. Acta Crystallogr. 2002, B58, 407.
17. The reference codes for the four cases are HADNOP, HADNOP01, POCPUS, POCPUS01, QIKFIZ, QIKFIZ01, YERRUI01, and YERRUI02.
18. Blake, A. J.; Gould, R. O.; Halcrow, M. A.; Schroder, M. Acta Crystallogr. 1993, B49, 773.
19. 2, phenyl) fragment in which the C-H⋯F distance is varied from 2.1 to 3.2 Å, keeping the angularity constant (range 140-180°). In the second search, the distance is kept constant between 2.6 and 2.7 Å (maxima in the histogram) and the angularity was varied from 140 to 180°. The specified search options were 3D coordinates determined, R-factor < 7.5%, no disordered structures, not polymeric, no ions, no powder structures, and only ORGANICS.
20. Munshi, P.; Guru Row, T. N. J. Phys. Chem. A 2005, 109, 659.