Crystallography Open Database

Information card for entry 4028753

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Structure parameters

Formula	C23 H28 N3 O6 P
Calculated formula	C23 H28 N3 O6 P
SMILES	P12(OC(=O)[C@@H](N1)Cc1ccccc1)(OC(=O)[C@@H](N2)Cc1ccccc1)OC(=O)N(CC)CC
Title of publication	Unexpected Insertion of CO2 into the Pentacoordinate P-N Bond: Atherton-Todd-Type Reaction of Hydrospirophosphorane with Amines
Authors of publication	Shuxia Cao; Peng Gao; Yanchun Guo; Huamin Zhao; Jun Wang; Yifan Liu; Yufen Zhao
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11283 - 11293
a	11.3068 ± 0.0003 Å
b	8.2583 ± 0.0003 Å
c	13.1949 ± 0.0004 Å
α	90°
β	101.098 ± 0.003°
γ	90°
Cell volume	1209.03 ± 0.07 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.5418 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.	4028753.cif
178466	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 4/02/87.	4028753.cif
95082	2014-01-28	cif/ Adding structures of 4028753 via cif-deposit CGI script.	4028753.cif