Crystallography Open Database

Information card for entry 4130741

Preview

Coordinates	4130741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 Br N O P
Calculated formula	C27 H25 Br N O P
SMILES	Brc1cc([C@H]([C@H](NP(=O)(c2ccccc2)c2ccccc2)c2ccccc2)C)ccc1
Title of publication	Copper-Catalyzed Enantioselective Addition of Styrene-Derived Nucleophiles to Imines Enabled by Ligand-Controlled Chemoselective Hydrocupration.
Authors of publication	Yang, Yang; Perry, Ian B.; Buchwald, Stephen L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	31
Pages of publication	9787 - 9790
a	12.3219 ± 0.0015 Å
b	9.9416 ± 0.0012 Å
c	20.196 ± 0.003 Å
α	90°
β	107.031 ± 0.003°
γ	90°
Cell volume	2365.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0498
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
241120 (current)	2019-11-25	cif/ Adding structures of 4130741 via cif-deposit CGI script.	4130741.cif