Crystallography Open Database

Information card for entry 1542663

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Structure parameters

Formula	C30 H28 N O3 P
Calculated formula	C30 H28 N O3 P
SMILES	P(=O)(N1[C@@](c2ccccc2)(C(=O)OCC)[C@@H]1c1ccc(cc1)C)(c1ccccc1)c1ccccc1.P(=O)(N1[C@](c2ccccc2)(C(=O)OCC)[C@H]1c1ccc(cc1)C)(c1ccccc1)c1ccccc1
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	8.675 ± 0.008 Å
b	19.74 ± 0.018 Å
c	15.454 ± 0.012 Å
α	90°
β	106.49 ± 0.04°
γ	90°
Cell volume	2538 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1603
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1594
Weighted residual factors for all reflections included in the refinement	0.2124
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1542663.cif
177313	2016-03-04	cif/ Adding structures of 1542663 via cif-deposit CGI script.	1542663.cif