Crystallography Open Database

Information card for entry 4114210

Preview

Coordinates	4114210.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H21 N2 O6 P
Calculated formula	C30 H21 N2 O6 P
SMILES	P1([C@@H](N2N(C(=O)c3c(C2=O)cccc3)[C@H]1c1ccccc1C(=O)O)c1c(C(=O)O)cccc1)c1ccccc1
Title of publication	Resolved Chiral 3,4-Diazaphospholanes and Their Application to Catalytic Asymmetric Allylic Alkylation
Authors of publication	Thomas P. Clark; Clark R. Landis
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	11792 - 11793
a	10.9857 ± 0.0016 Å
b	14.119 ± 0.002 Å
c	16.374 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2539.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0362
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
178913 (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 4/11/42.	4114210.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114210.cif
67495	2012-09-27	cif/ Adding structures of 4114210 via cif-deposit CGI script.	4114210.cif