Crystallography Open Database

Information card for entry 8104665

Preview

Coordinates	8104665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 F4 O2
Calculated formula	C19 H14 F4 O2
SMILES	C1(=O)/C(=C/c2c(cc(cc2)OC)C(F)(F)F)CCc2ccc(cc12)F
Title of publication	Crystal structure of (E)-7-fluoro-2-(4-methoxy-2-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C19H14F4O2
Authors of publication	Meng, Qing-Guo; Zhao, Sheng-Nan; 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	1059 - 1061
a	11.8614 ± 0.001 Å
b	7.9148 ± 0.0006 Å
c	16.7999 ± 0.0016 Å
α	90°
β	99.15 ± 0.009°
γ	90°
Cell volume	1557.1 ± 0.2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 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	0.0549
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
273493 (current)	2022-03-07	cif/ Adding structures of 8104665 via cif-deposit CGI script.	8104665.cif