Crystallography Open Database

Information card for entry 4130901

Preview

Coordinates	4130901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Br F2 N O2
Calculated formula	C18 H12 Br F2 N O2
SMILES	Brc1ccc([C@@H](C=C(F)F)CN2C(=O)c3c(C2=O)cccc3)cc1
Title of publication	Rhodium-Catalyzed Asymmetric Arylation/Defluorination of 1-(Trifluoromethyl)alkenes Forming Enantioenriched 1,1-Difluoroalkenes.
Authors of publication	Huang, Yinhua; Hayashi, Tamio
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	38
Pages of publication	12340 - 12343
a	7.2467 ± 0.0003 Å
b	12.0275 ± 0.0004 Å
c	9.5303 ± 0.0004 Å
α	90°
β	109.102 ± 0.0019°
γ	90°
Cell volume	784.92 ± 0.05 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0633
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	0.905
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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