Crystallography Open Database

Information card for entry 4119192

4119191 << 4119192 >> 4119193

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Structure parameters

Formula	C13 H19 O4 P
Calculated formula	C13 H19 O4 P
SMILES	P(=O)(OC)(OC)[C@@H](O)[C@@H]1CCCc2ccccc12
Title of publication	Diametric Stereocontrol in Dynamic Catalytic Reduction of Racemic Acyl Phosphonates: Divergence from α-Keto Ester Congeners
Authors of publication	Michael T. Corbett; Jeffrey S. Johnson
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	594 - 597
a	6.4186 ± 0.0002 Å
b	10.3245 ± 0.0004 Å
c	19.9503 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1322.08 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0379
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.0935
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119192.cif
178962	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119192.cif
103262	2014-02-27	cif/ Adding structures of 4119192 via cif-deposit CGI script.	4119192.cif