Crystallography Open Database

Information card for entry 8107401

Preview

Coordinates	8107401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 F4 O2
Calculated formula	C19 H14 F4 O2
SMILES	C1(=O)C(=C\c2cc(c(cc2)OC)C(F)(F)F)\CCc2ccc(cc12)F
Title of publication	Crystal structure of E-7-fluoro-2-(4-methoxy-3-(trifluoromethyl)benzylidene)-3,4-dihydronaphthalen-1(2H)-one, C19H14F4O2
Authors of publication	Liu, Yi-Bin; Xu, Yang-Rong; Wang, Wen-Shui; Jiang, Sheng; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	223 - 225
a	8.3798 ± 0.0006 Å
b	9.2019 ± 0.0007 Å
c	10.4504 ± 0.0007 Å
α	77.941 ± 0.006°
β	85.712 ± 0.006°
γ	79.078 ± 0.006°
Cell volume	773.25 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0577
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1054
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
284508 (current)	2023-06-20	cif/ Adding structures of 8107401 via cif-deposit CGI script.	8107401.cif