Crystallography Open Database

Information card for entry 8105124

Preview

Coordinates	8105124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 Br F3 N2 O3 S
Calculated formula	C25 H18 Br F3 N2 O3 S
SMILES	Brc1ccc(cc1)S(=O)(=O)N1CC(=C\c2ccncc2)/C(=O)/C(=C/c2c(cccc2)C(F)(F)F)C1
Title of publication	Crystal structure and anti-inflammatory activity of (3E,5E)-1-((4-bromophenyl)sulfonyl)-3-(pyridin-4-ylmethylene)-5-(2-(trifluoromethyl)benzylidene)piperidin-4-one, C25H18BrF3N2O3S
Authors of publication	Bai, Xian-Yong; Meng, Qing-Guo; Hou, Gui-Ge; Hou, Yun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	407 - 409
a	9.9295 ± 0.0011 Å
b	21.755 ± 0.002 Å
c	10.2358 ± 0.0011 Å
α	90°
β	95.022 ± 0.01°
γ	90°
Cell volume	2202.6 ± 0.4 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0795
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
274867 (current)	2022-05-04	cif/ Adding structures of 8105124 via cif-deposit CGI script.	8105124.cif