Crystallography Open Database

Information card for entry 4109454

Preview

Coordinates	4109454.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H33 O P
Calculated formula	C23 H33 O P
SMILES	P(c1ccc(OC)cc1)(C)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	9.4976 ± 0.0008 Å
b	9.5461 ± 0.0008 Å
c	11.7991 ± 0.001 Å
α	90°
β	90.303 ± 0.002°
γ	90°
Cell volume	1069.75 ± 0.16 Å³
Cell temperature	218 ± 2 K
Ambient diffraction temperature	218 ± 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	0.0612
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1328
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	0.79
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.	4109454.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109454.cif
58228	2012-05-25	cif/ Adding structures of 4109454 via cif-deposit CGI script.	4109454.cif