Crystallography Open Database

Information card for entry 7229952

Preview

Coordinates	7229952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N4 O3 S
Calculated formula	C17 H18 N4 O3 S
SMILES	s1c2ccccc2cc1C(C)N(O)C(=O)N.O=C(c1ccncc1)N
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	10.2301 ± 0.0019 Å
b	10.609 ± 0.002 Å
c	17.283 ± 0.003 Å
α	75.429 ± 0.015°
β	74.117 ± 0.015°
γ	79.223 ± 0.016°
Cell volume	1732 ± 0.6 Å³
Cell temperature	213.5 ± 0.1 K
Ambient diffraction temperature	213.5 ± 0.1 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	0.1749
Residual factor for significantly intense reflections	0.0802
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1934
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7229952.cif
205103	2018-01-12	cif/ Adding structures of 7229950, 7229951, 7229952, 7229953 via cif-deposit CGI script.	7229952.cif