Crystallography Open Database

Information card for entry 8107464

Preview

Coordinates	8107464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H17 F3 O3
Calculated formula	C20 H17 F3 O3
SMILES	C1(=O)/C(=C/c2c(cc(cc2)OC)C(F)(F)F)CCc2ccc(cc12)OC
Title of publication	Crystal structure of (E)-7-methoxy-2-(4-methoxy-2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C20H17F3O3
Authors of publication	Lai, Shuai; Hou, Yun; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	445 - 447
a	9.0684 ± 0.0004 Å
b	13.1942 ± 0.0006 Å
c	13.7883 ± 0.0007 Å
α	90°
β	96.25 ± 0.005°
γ	90°
Cell volume	1639.97 ± 0.13 Å³
Cell temperature	99.9 ± 0.2 K
Ambient diffraction temperature	99.9 ± 0.2 K
Number of distinct elements	4
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	0.0476
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
285147 (current)	2023-07-11	cif/ Adding structures of 8107464 via cif-deposit CGI script.	8107464.cif