Crystallography Open Database

Information card for entry 4117634

Preview

Coordinates	4117634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H28 N O2 P
Calculated formula	C29 H28 N O2 P
SMILES	p1(N2CCC[C@H]3[C@H]2CCCC3)oc2ccc3ccccc3c2c2c3ccccc3ccc2o1
Title of publication	Iridium-Catalyzed Allylic Alkylation Reaction with N-Aryl Phosphoramidite Ligands: Scope and Mechanistic Studies
Authors of publication	Wen-Bo Liu; Chao Zheng; Chun-Xiang Zhuo; Li-Xin Dai; Shu-Li You
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4812 - 4821
a	16.03 ± 0.003 Å
b	18.438 ± 0.004 Å
c	8.0032 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2365.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1159
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
178947 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/76.	4117634.cif
74755	2013-03-03	cif/ Adding structures of 4117634 via cif-deposit CGI script.	4117634.cif