Crystallography Open Database

Information card for entry 8104879

Preview

Coordinates	8104879.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)F)C(F)(F)F)CCc2ccc(cc12)OC
Title of publication	Crystal structure of (E)-2-(4-fluoro-3-(trifluoromethyl)benzylidene)-7-methoxy-3,4-dihydronaphthalen-1(2H)-one, C19H14F4O2
Authors of publication	Zhang, Xiao-Fan; Wang, Hui-yun; Zhao, Sheng-Nan; Zhang, Sheng-Nan; Zhao, Feng-Lan; Meng, Qing-Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	47 - 49
a	8.1539 ± 0.0007 Å
b	8.8584 ± 0.0006 Å
c	11.8025 ± 0.0009 Å
α	73.186 ± 0.007°
β	76.184 ± 0.007°
γ	69.512 ± 0.007°
Cell volume	755.39 ± 0.11 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 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	0.0572
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.0965
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
273994 (current)	2022-03-25	cif/ Adding structures of 8104879 via cif-deposit CGI script.	8104879.cif