Crystallography Open Database

Information card for entry 8107141

Preview

Coordinates	8107141.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N3 O4 S
Calculated formula	C21 H17 N3 O4 S
SMILES	S(=O)(=O)(c1c2c(nccc2)c(NC(=O)c2ccccc2)cc1)c1c(noc1C)C
Title of publication	Crystal structure of N-(5-((3,5-dimethylisoxazol-4-yl)sulfonyl)quinolin-8-yl)benzamide, C21H17N3O4S
Authors of publication	Yu, Wen-Bo; Xu, Jun; Zhang, Peng-fei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1189 - 1191
a	10.0424 ± 0.0005 Å
b	10.4142 ± 0.0004 Å
c	18.742 ± 0.001 Å
α	91.746 ± 0.004°
β	90.169 ± 0.004°
γ	100.878 ± 0.004°
Cell volume	1923.92 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0744
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
283614 (current)	2023-05-09	cif/ Adding structures of 8107141 via cif-deposit CGI script.	8107141.cif