Crystallography Open Database

Information card for entry 4087993

Preview

Coordinates	4087993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 Br O2 P
Calculated formula	C29 H24 Br O2 P
SMILES	Brc1ccc(cc1)C(=O)C[C@@H](/C=C/c1ccccc1)P(=O)(c1ccccc1)c1ccccc1
Title of publication	Asymmetric 1,4-Conjugate Addition of Diarylphosphines to α,β,γ,δ-Unsaturated Ketones Catalyzed by Transition-Metal Pincer Complexes
Authors of publication	Yang, Xiang-Yuan; Tay, Wee Shan; Li, Yongxin; Pullarkat, Sumod A.; Leung, Pak-Hing
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	20
Pages of publication	5196
a	5.6283 ± 0.0003 Å
b	17.6395 ± 0.0011 Å
c	23.9438 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2377.1 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
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	0.1141
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1302
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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
237179 (current)	2019-11-24	cif/ Adding structures of 4087993 via cif-deposit CGI script.	4087993.cif