Crystallography Open Database

Information card for entry 4513780

Preview

Coordinates	4513780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Br N2 O3 S
Calculated formula	C15 H12.5 Br N2 O3 S
SMILES	Brc1ccc([C@]2(NS(=O)(=O)N(C)C2=O)c2ccccc2)cc1
Title of publication	Simple Open-Chain Phosphite-Olefin as Ligand for Rh-Catalyzed Asymmetric Arylation of Cyclic Ketimines: Enantioselective Access to gem-Diaryl α-Amino Acid Derivatives
Authors of publication	Li, Yi; Yu, Yue-Na; Xu, Ming-Hua
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	661
a	8.9143 ± 0.0005 Å
b	10.0383 ± 0.0006 Å
c	10.4508 ± 0.0006 Å
α	106.994 ± 0.003°
β	96.214 ± 0.003°
γ	108.761 ± 0.003°
Cell volume	825.44 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.133
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4513780.cif
177389	2016-03-04	cif/ Updating files of 4513780 Original log message: Adding full bibliography for 4513780.cif.	4513780.cif
171801	2016-01-01	cif/ Adding structures of 4513780 via cif-deposit CGI script.	4513780.cif