Crystallography Open Database

Information card for entry 7229953

Preview

Coordinates	7229953.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 N6 O4 S
Calculated formula	C23 H24 N6 O4 S
SMILES	C(=O)(N)N(C(C)c1cc2ccccc2s1)O.C(=O)(c1cccnc1)N.C(=O)(c1cccnc1)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	5.1859 ± 0.0007 Å
b	43.799 ± 0.005 Å
c	10.7366 ± 0.0015 Å
α	90°
β	104.691 ± 0.012°
γ	90°
Cell volume	2359 ± 0.5 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 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	0.1654
Residual factor for significantly intense reflections	0.0882
Weighted residual factors for significantly intense reflections	0.2056
Weighted residual factors for all reflections included in the refinement	0.2634
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	7229953.cif
205103	2018-01-12	cif/ Adding structures of 7229950, 7229951, 7229952, 7229953 via cif-deposit CGI script.	7229953.cif