Crystallography Open Database

Information card for entry 4036511

Preview

Structure parameters

Formula	C28 H30 N O5 P
Calculated formula	C28 H30 N O5 P
SMILES	O=P(c1ccccc1)(c1ccccc1)C(/N=C(\O)OCC)C(=C(\C(=O)OCC)c1ccccc1)\C
Title of publication	Reaction of 2H-Azirine-Phosphine Oxides and -Phosphonates with Enolates Derived from β-Keto Esters.
Authors of publication	Vélez Del Burgo, Ander; Ochoa de Retana, Ana M.; de Los Santos, Jesús M; Palacios, Francisco
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	1
Pages of publication	100 - 108
a	9.554 ± 0.004 Å
b	25.347 ± 0.01 Å
c	12.978 ± 0.005 Å
α	90°
β	102.53 ± 0.007°
γ	90°
Cell volume	3068 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1332
Residual factor for significantly intense reflections	0.0939
Weighted residual factors for significantly intense reflections	0.2851
Weighted residual factors for all reflections included in the refinement	0.3047
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4036511.cif
234796	2019-11-23	cif/ Adding structures of 4036511 via cif-deposit CGI script.	4036511.cif