Crystallography Open Database

Information card for entry 8107689

Preview

Coordinates	8107689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 F4 O3
Calculated formula	C19 H16 F4 O3
SMILES	C1(=O)[C@@H](CCc2ccc(cc12)OC)[C@@H](c1c(cc(cc1)C(F)(F)F)F)O.C1(=O)[C@H](CCc2ccc(cc12)OC)[C@H](c1c(cc(cc1)C(F)(F)F)F)O
Title of publication	Crystal structure of 2-((2-fluoro-4-(trifluoromethyl)phenyl)(hydroxy)methyl)-7-methoxy-3,4-dihydronaphthalen-1((2H))-one, C19H16F4O3
Authors of publication	Li, Yu-Lun; Meng, Qing-Guo; Hou, Gui-Ge; Geng, Zi-Kai
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	6
Pages of publication	1157 - 1159
a	9.5792 ± 0.0005 Å
b	9.5542 ± 0.0004 Å
c	17.6986 ± 0.0009 Å
α	90°
β	99.508 ± 0.005°
γ	90°
Cell volume	1597.55 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0588
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
287827 (current)	2023-11-28	cif/ Adding structures of 8107689 via cif-deposit CGI script.	8107689.cif