Crystallography Open Database

Information card for entry 1552973

Preview

Coordinates	1552973.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 B Br N O P
Calculated formula	C20 H22 B Br N O P
SMILES	Brc1ccc([C@@H]([P@]([BH3])(c2ccccc2)C)CC(=O)n2cccc2)cc1
Title of publication	Palladium-catalyzed 1,4-addition of secondary alkylphenylphosphines to α,β-unsaturated carbonyl compounds for the synthesis of phosphorus- and carbon-stereogenic compounds
Authors of publication	Li, Chun; Bian, Qing-Long; Xu, Sheng; Duan, Wei-Liang
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	5
Pages of publication	541
a	6.2364 ± 0.0005 Å
b	17.7803 ± 0.0018 Å
c	18.9588 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2102.2 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
232918 (current)	2019-11-23	cif/ Adding structures of 1552972, 1552973, 1552974 via cif-deposit CGI script.	1552973.cif