Crystallography Open Database

Information card for entry 7119296

7119295 << 7119296 >> 7119297

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Coordinates	7119296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 F3 N2 O2
Calculated formula	C12 H11 F3 N2 O2
SMILES	FC(F)(F)c1cccc2n(c(nc12)COC(=O)C)C
Title of publication	Selective C-H trifluoromethylation of benzimidazoles through photoredox catalysis.
Authors of publication	Gao, Guo-Lin; Yang, Chao; Xia, Wujiong
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2017
Journal volume	53
Journal issue	6
Pages of publication	1041 - 1044
a	7.2208 ± 0.0007 Å
b	9.3833 ± 0.0013 Å
c	9.5826 ± 0.0011 Å
α	102.706 ± 0.011°
β	105.918 ± 0.01°
γ	97.358 ± 0.01°
Cell volume	596.67 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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