Crystallography Open Database

Information card for entry 8105113

Preview

Coordinates	8105113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 F2 N2 O3 S
Calculated formula	C24 H18 F2 N2 O3 S
SMILES	c1(c(cccc1)F)/C=C1/C(=O)/C(=C/c2cnccc2)CN(C1)S(=O)(=O)c1ccc(cc1)F
Title of publication	Crystal structure and anti-inflammatory activity of (3E,5E)-3-(2-fluorobenzylidene)-1-((4-fluorophenyl)sulfonyl)-5-(pyridin-3-ylmethylene)piperidin-4-one, C24H18F2N2O3S
Authors of publication	Sun, Yue; Liu, Yin-Kai; Li, Jia-Dong; Meng, Qing-Guo; Hou, Gui-Ge
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	377 - 379
a	15.18 ± 0.005 Å
b	10.221 ± 0.003 Å
c	13.556 ± 0.004 Å
α	90°
β	106.628 ± 0.004°
γ	90°
Cell volume	2015.3 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0764
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.1245
Weighted residual factors for all reflections included in the refinement	0.1342
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
274843 (current)	2022-05-03	cif/ Adding structures of 8105113 via cif-deposit CGI script.	8105113.cif