Crystallography Open Database

Information card for entry 7229950

Preview

Coordinates	7229950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N2 O2 S
Calculated formula	C11 H12 N2 O2 S
SMILES	s1c(C(N(O)C(=O)N)C)cc2c1cccc2
Title of publication	Cocrystals of zileuton with enhanced physical stability
Authors of publication	Chen, Xin; Li, Duanxiu; Luo, Chun; Wang, Jinqiu; Deng, Zongwu; Zhang, Hailu
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	7
Pages of publication	990
a	5.224 ± 0.003 Å
b	6.014 ± 0.004 Å
c	36.61 ± 0.02 Å
α	87.3 ± 0.014°
β	87.39 ± 0.013°
γ	81.545 ± 0.014°
Cell volume	1135.5 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0939
Residual factor for significantly intense reflections	0.0654
Weighted residual factors for significantly intense reflections	0.1331
Weighted residual factors for all reflections included in the refinement	0.1426
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
229073 (current)	2019-11-17	cif/ Updating files of 7229950, 7229951, 7229952, 7229953 Original log message: Adding full bibliography for 7229950--7229953.cif.	7229950.cif
205103	2018-01-12	cif/ Adding structures of 7229950, 7229951, 7229952, 7229953 via cif-deposit CGI script.	7229950.cif