Crystallography Open Database

Information card for entry 4117897

Preview

Coordinates	4117897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H15 Cl O6
Calculated formula	C15 H15 Cl O6
SMILES	Clc1ccc(cc1)[C@H]1[C@@H](C(=O)O[C@H]1C(=O)OCC)C(=O)OC
Title of publication	Dynamic Kinetic Resolution of α-Keto Esters via Asymmetric Transfer Hydrogenation
Authors of publication	Kimberly M. Steward; Emily C. Gentry; Jeffrey S. Johnson
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7329 - 7332
a	9.1401 ± 0.0005 Å
b	8.7933 ± 0.0004 Å
c	9.4025 ± 0.0004 Å
α	90°
β	91.943 ± 0.002°
γ	90°
Cell volume	755.26 ± 0.06 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	0.0256
Residual factor for significantly intense reflections	0.0254
Weighted residual factors for significantly intense reflections	0.0608
Weighted residual factors for all reflections included in the refinement	0.0609
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178949 (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 4/11/78.	4117897.cif
75023	2013-03-05	cif/ Adding structures of 4117897 via cif-deposit CGI script.	4117897.cif