Crystallography Open Database

Information card for entry 4126201

Preview

Coordinates	4126201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H35 Cl N O P Pd
Calculated formula	C31 H35 Cl N O P Pd
SMILES	[Pd]1([P@@]2(C[C@@H](CC2)c2cccc(OC)c2)c2ccccc2)(Cl)[N]([C@H](c2c1ccc1ccccc21)C)(C)C
Title of publication	Dynamic Kinetic Resolution in Rhodium-Catalyzed Asymmetric Arylation of Phospholene Oxides.
Authors of publication	Lim, Kelvin Meng-Hui; Hayashi, Tamio
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	24
Pages of publication	8122 - 8125
a	9.333 ± 0.009 Å
b	11.991 ± 0.007 Å
c	24.067 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	2693 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0767
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1101
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
199575 (current)	2017-08-05	cif/ Updating files of 4126201 Original log message: Adding full bibliography for 4126201.cif.	4126201.cif
197712	2017-06-10	cif/ Adding structures of 4126201 via cif-deposit CGI script.	4126201.cif