Crystallography Open Database

Information card for entry 4027775

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Structure parameters

Formula	C15 H25 N2 O7 P S
Calculated formula	C15 H25 N2 O7 P S
SMILES	S(=O)(=O)(N[C@]([P@@](=O)(OC)OCC)(c1ccc(N(=O)=O)cc1)C)C(C)(C)C
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	19.234 ± 0.004 Å
b	12.276 ± 0.003 Å
c	10.907 ± 0.002 Å
α	90°
β	114.84 ± 0.03°
γ	90°
Cell volume	2337.1 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.076
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1906
Weighted residual factors for all reflections included in the refinement	0.1983
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027775.cif
178456	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.	4027775.cif
81861	2013-04-17	cif/ Adding structures of 4027775 via cif-deposit CGI script.	4027775.cif