Crystallography Open Database

Information card for entry 8105114

Preview

Coordinates	8105114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26.5 H25 F N3 O5 S
Calculated formula	C26.5 H25 F N3 O5 S
SMILES	C1/C(=C\c2c(cccc2)F)C(=O)C(=C\c2cnccc2)\CN1S(=O)(=O)c1ccc(cc1)NC(=O)C.CO.O
Title of publication	Crystal structure and anti-inflammatory activity of (3E,5E)-3-(2-fluorobenzylidene)-1-((4-acetamidophenyl)sulfonyl)-5-(pyridin-3-ylmethylene)piperidin-4-one-methanol-hydrate (2/1/1), C53H50F2N6O10S2
Authors of publication	Wang, An-Qi; Gao, Ru-Ning; Luan, Qing-Hao; Wang, Ze-Ping; Li, Xiao-Ming; 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	381 - 384
a	15.088 ± 0.005 Å
b	23.56 ± 0.009 Å
c	15.401 ± 0.006 Å
α	90°
β	112.254 ± 0.005°
γ	90°
Cell volume	5067 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.1047
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1142
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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
299347 (current)	2025-04-22	cif/8: Fixing Z values and formulae	8105114.cif
274844	2022-05-03	cif/ Adding structures of 8105114 via cif-deposit CGI script.	8105114.cif