Crystallography Open Database

Information card for entry 4027773

Preview

Coordinates	4027773.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H23 N2 O6 P S
Calculated formula	C14 H23 N2 O6 P S
SMILES	[P@@H](=O)(OCC)[C@](NS(=O)(=O)C(C)(C)C)(C)c1ccc(N(=O)=O)cc1
Title of publication	Stereospecific Transformation of Protected P-H Group into P-O or P-N Group in One-Pot Reaction
Authors of publication	Qiuli Yao; Chengye Yuan
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10985 - 10990
a	8.973 ± 0.004 Å
b	12.797 ± 0.005 Å
c	15.681 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	1800.6 ± 1.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.1129
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1125
Weighted residual factors for all reflections included in the refinement	0.1249
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
178456 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027773.cif
81859	2013-04-17	cif/ Adding structures of 4027773 via cif-deposit CGI script.	4027773.cif