Crystallography Open Database

Information card for entry 4115963

Preview

Coordinates	4115963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 N O3 P
Calculated formula	C19 H24 N O3 P
SMILES	[P@]1(=O)(OCC(C)(C)[C@H](O1)c1ccccc1)N[C@H](c1ccccc1)C
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	12.417 ± 0.0012 Å
b	12.417 ± 0.0012 Å
c	10.912 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	1457 ± 0.3 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.0907
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1678
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4115963.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4115963.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115963.cif
70528	2012-12-27	cif/ Adding structures of 4115963 via cif-deposit CGI script.	4115963.cif