Crystallography Open Database

Information card for entry 1542664

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Structure parameters

Formula	C29 H36 N O9 P S
Calculated formula	C29 H36 N O9 P S
SMILES	P(=O)(O[C@]([C@@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccccc1)(C(=O)OCC)c1cccc(c1)C)(OCC)OCC.P(=O)(O[C@@]([C@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccccc1)(C(=O)OCC)c1cccc(c1)C)(OCC)OCC
Title of publication	Diethyl Phosphite Initiated Coupling of α-Ketoesters with Imines for Synthesis of α-Phosphonyloxy-β-amino Acid Derivatives and Aziridine-2-carboxylates.
Authors of publication	Jiang, Jin; Liu, Hui; Lu, Chong-Dao; Xu, Yan-Jun
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	880 - 883
a	16.58 ± 0.006 Å
b	10.731 ± 0.004 Å
c	17.82 ± 0.007 Å
α	90°
β	104.369 ± 0.005°
γ	90°
Cell volume	3071 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0989
Residual factor for significantly intense reflections	0.0513
Weighted residual factors for significantly intense reflections	0.119
Weighted residual factors for all reflections included in the refinement	0.1441
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542664.cif
177314	2016-03-04	cif/ Adding structures of 1542664 via cif-deposit CGI script.	1542664.cif