Crystallography Open Database

Information card for entry 4513446

Preview

Coordinates	4513446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H33 N3 O6 S
Calculated formula	C31 H33 N3 O6 S
SMILES	S(=O)(=O)(NC(=O)c1cc(OC)c(cc1)Cc1cn(c2c1cc(NC(=O)OC1CCCC1)cc2)C)c1c(C)cccc1
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	9.578 ± 0.009 Å
b	14.436 ± 0.01 Å
c	22.027 ± 0.015 Å
α	90°
β	102.557 ± 0.014°
γ	90°
Cell volume	2973 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1672
Weighted residual factors for all reflections included in the refinement	0.1744
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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.	4513446.cif
152564	2015-07-27	cif/ Adding structures of 4513446 via cif-deposit CGI script.	4513446.cif