Crystallography Open Database

Information card for entry 1517179

Preview

Coordinates	1517179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H11 Cl O2
Calculated formula	C11 H11 Cl O2
SMILES	Clc1ccc(cc1)[C@H]1OC(=O)CCC1
Title of publication	Regio- and enantioselective baeyer-villiger oxidation: kinetic resolution of racemic 2-substituted cyclopentanones.
Authors of publication	Zhou, Lin; Liu, Xiaohua; Ji, Jie; Zhang, Yuheng; Wu, Wangbin; Liu, Yangbin; Lin, Lili; Feng, Xiaoming
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	15
Pages of publication	3938 - 3941
a	6.859 ± 0.0005 Å
b	7.8956 ± 0.0006 Å
c	18.6936 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1012.37 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 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	0.0613
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517179.cif
121353	2014-08-05	cif/ Updating files of 1517179 Original log message: Adding full bibliography for 1517179.cif.	1517179.cif
120511	2014-07-17	cif/ Adding structures of 1517179 via cif-deposit CGI script.	1517179.cif