Crystallography Open Database

Information card for entry 4119194

4119193 << 4119194 >> 4119195

Preview

Coordinates	4119194.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H19 O4 P
Calculated formula	C12 H19 O4 P
SMILES	P(=O)(OC)(OC)[C@@H](O)[C@@H](c1ccc(C)cc1)C
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	10.6837 ± 0.0003 Å
b	5.7318 ± 0.0002 Å
c	11.1098 ± 0.0004 Å
α	90°
β	106.432 ± 0.003°
γ	90°
Cell volume	652.54 ± 0.04 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0532
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1135
Weighted residual factors for all reflections included in the refinement	0.1174
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
178962 (current)	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.	4119194.cif
103264	2014-02-27	cif/ Adding structures of 4119194 via cif-deposit CGI script.	4119194.cif