Crystallography Open Database

Information card for entry 4115961

Preview

Coordinates	4115961.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H13 Cl2 O3 P
Calculated formula	C11 H13 Cl2 O3 P
SMILES	Cl[P@@]1(=O)O[C@@H](C(CO1)(C)C)c1ccccc1Cl
Title of publication	Formation of Diphosphates. A NMR Study on the Mechanism and Stereochemistry of Diphosphate Formation from Chiral Dioxaphosphorinanes
Authors of publication	Ron Hulst; Johanna M. Visser; Robert W. J. Zijlstra; Huub Kooijman; Wilberth Smeets; Anthony L. Spek; Ben L. Feringa
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	3135 - 3150
a	6.4383 ± 0.001 Å
b	10.498 ± 0.002 Å
c	19.571 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1322.8 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0241
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0582
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
178930 (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 4/11/59.	4115961.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115961.cif
70526	2012-12-27	cif/ Adding structures of 4115961 via cif-deposit CGI script.	4115961.cif