Crystallography Open Database

Information card for entry 4513448

Preview

Coordinates	4513448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H43 N3 O7 S
Calculated formula	C35 H43 N3 O7 S
SMILES	S(=O)(=O)(NC(=O)c1cc(OC)c(cc1)Cc1cn(c2c1cc(NC(=O)OC1CCCC1)cc2)C)c1c(C)cccc1.OCCCC
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	10.333 ± 0.004 Å
b	36.097 ± 0.013 Å
c	9.961 ± 0.003 Å
α	90°
β	112.768 ± 0.012°
γ	90°
Cell volume	3426 ± 2 Å³
Cell temperature	302 ± 2 K
Ambient diffraction temperature	302 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1224
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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.	4513448.cif
152566	2015-07-27	cif/ Adding structures of 4513448 via cif-deposit CGI script.	4513448.cif