Crystallography Open Database

Information card for entry 4513447

Preview

Coordinates	4513447.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 N4 O6 S
Calculated formula	C33 H36 N4 O6 S
SMILES	O=S(=O)(NC(=O)c1cc(OC)c(cc1)Cc1cn(c2c1cc(NC(=O)OC1CCCC1)cc2)C)c1c(C)cccc1.N#CC
Title of publication	Two New Polymorphic Cocrystals of Zafirlukast: Preparation, Crystal Structure, and Stability Relations
Authors of publication	Llinas, Antonio; Barbas, Rafael; Font-Bardia, Mercè; Quayle, Michael J.; Velaga, Sitaram; Prohens, Rafel
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	8
Pages of publication	4162
a	11.7003 ± 0.0006 Å
b	12.38 ± 0.0006 Å
c	12.851 ± 0.0006 Å
α	117.078 ± 0.002°
β	98.813 ± 0.003°
γ	97.312 ± 0.003°
Cell volume	1596.27 ± 0.14 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0673
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1375
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154558 (current)	2015-09-05	cif/ Updating files of 4513446, 4513447, 4513448, 4513449 Original log message: Adding full bibliography for 4513446--4513449.cif.	4513447.cif
152565	2015-07-27	cif/ Adding structures of 4513447 via cif-deposit CGI script.	4513447.cif