Crystallography Open Database

Information card for entry 4112781

Preview

Coordinates	4112781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H30 N O6 P
Calculated formula	C19 H30 N O6 P
SMILES	[P@](=O)(OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(c1ccccc1)C
Title of publication	Enzymatic Resolution of Chiral Phosphinate Esters
Authors of publication	Yingchun Li; Sarah D. Aubert; Eugene G. Maes; Frank M. Raushel
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	8888 - 8889
a	5.758 ± 0.006 Å
b	19.684 ± 0.019 Å
c	8.544 ± 0.008 Å
α	90°
β	92.51 ± 0.02°
γ	90°
Cell volume	967.5 ± 1.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 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	0.1129
Residual factor for significantly intense reflections	0.0641
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1475
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
178898 (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 4/11/27.	4112781.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112781.cif
65194	2012-09-05	cif/ Adding structures of 4112781 via cif-deposit CGI script.	4112781.cif