Crystallography Open Database

Information card for entry 8104642

Preview

Coordinates	8104642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H12 F5 N O2
Calculated formula	C14 H12 F5 N O2
SMILES	c1c(ccc2c1C(C(=O)N(C2=O)C)(C)CC(F)F)C(F)(F)F
Title of publication	Crystal structure of 4-(2,2-difluoroethyl)-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3(2H,4H)-dione, C14H12F5NO2
Authors of publication	Liu, Jianlian; Du, Chaojun; Hao, Hong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	5
Pages of publication	979 - 980
a	11.8292 ± 0.001 Å
b	11.0987 ± 0.0008 Å
c	11.648 ± 0.001 Å
α	90°
β	115.282 ± 0.011°
γ	90°
Cell volume	1382.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1104
Residual factor for significantly intense reflections	0.0913
Weighted residual factors for significantly intense reflections	0.1541
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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