Crystallography Open Database

Information card for entry 4107535

Preview

Coordinates	4107535.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 Cl O3
Calculated formula	C15 H11 Cl O3
SMILES	Clc1ccc([C@@H]2OC(=O)c3ccccc3OC2)cc1
Title of publication	Rh-Catalyzed Carbonyl Hydroacylation: An Enantioselective Approach to Lactones
Authors of publication	Zengming Shen; Hasan A. Khan; Vy M. Dong
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2916 - 2917
a	5.9037 ± 0.0006 Å
b	12.2672 ± 0.0002 Å
c	17.4319 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1262.45 ± 0.15 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 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	0.062
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1021
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178821 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75.	4107535.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107535.cif
55221	2012-05-04	cif/ Adding structures of 4107535 via cif-deposit CGI script.	4107535.cif