Crystallography Open Database

Information card for entry 1519514

1519513 << 1519514 >> 1519515

Preview

Coordinates	1519514.cif
External links	PubChem

Structure parameters

Formula	C23 H23 O3 P
Calculated formula	C23 H23 O3 P
SMILES	P(=O)(c1ccccc1)(c1ccccc1)[C@@H](c1ccccc1)CC(=O)OCC
Title of publication	Ethyl 3-(diphenylphosphinoyl)-3-phenylpropionate
Authors of publication	Hancock, P.; Hursthouse, Michael B.; Murphy, P. J.; Light, Mark E.
Journal of publication	Crystal Structure Report Archive
Year of publication	2002
Pages of publication	39
a	5.788 ± 0.005 Å
b	17.499 ± 0.005 Å
c	19.463 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	1971.3 ± 1.9 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1106
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519514.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519514.cif
136093	2015-05-12	cif/ Adding structures of 1519514 via cif-deposit CGI script.	1519514.cif