Crystallography Open Database

Information card for entry 8104663

Preview

Coordinates	8104663.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 F6 N O3
Calculated formula	C24 H21 F6 N O3
SMILES	C1C(=C\c2c(cc(cc2)OC)C(F)(F)F)/C(=O)C(=C\c2c(cc(cc2)OC)C(F)(F)F)\CN1C
Title of publication	Crystal structure of 3,5-bis((E)-4-methoxy-2-(trifluoromethyl)benzylidene)-1-methylpiperidin-4-one, C24H21F6NO3
Authors of publication	Zhou, Xia; Sun, Zhong-Hao; Shan, Guang-Zhi; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	1051 - 1053
a	16.0076 ± 0.001 Å
b	7.7424 ± 0.0004 Å
c	17.3259 ± 0.0011 Å
α	90°
β	96.161 ± 0.005°
γ	90°
Cell volume	2134.9 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
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	0.0686
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
273491 (current)	2022-03-07	cif/ Adding structures of 8104663 via cif-deposit CGI script.	8104663.cif