Crystallography Open Database

Information card for entry 4109458

Preview

Coordinates	4109458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H33 O P
Calculated formula	C23 H33 O P
SMILES	P(C)(c1ccc(OC)cc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Palladium-Catalyzed Asymmetric Phosphination. Scope, Mechanism, and Origin of Enantioselectivity
Authors of publication	Natalia F. Blank; Jillian R. Moncarz; Tim J. Brunker; Corina Scriban; Brian J. Anderson; Omar Amir; David S. Glueck; Lev N. Zakharov; James A. Golen; Christopher D. Incarvito; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6847 - 6858
a	14.9713 ± 0.001 Å
b	9.4608 ± 0.0006 Å
c	15.0844 ± 0.001 Å
α	90°
β	102.237 ± 0.001°
γ	90°
Cell volume	2088 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.04
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.0924
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178840 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109458.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109458.cif
58232	2012-05-25	cif/ Adding structures of 4109458 via cif-deposit CGI script.	4109458.cif