Crystallography Open Database

Information card for entry 4118786

Preview

Coordinates	4118786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 Br O2
Calculated formula	C12 H13 Br O2
SMILES	Brc1ccc([C@@H]2C(=O)OCCCC2)cc1
Title of publication	Enantioselective Baeyer-Villiger Oxidation: Desymmetrization of Meso Cyclic Ketones and Kinetic Resolution of Racemic 2-Arylcyclohexanones
Authors of publication	Lin Zhou; Xiaohua Liu; Jie Ji; Yuheng Zhang; Xiaolei Hu; Lili Lin; Xiaoming Feng
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	17023 - 17026
a	18.482 ± 0.002 Å
b	5.4608 ± 0.0005 Å
c	11.513 ± 0.0009 Å
α	90°
β	101.623 ± 0.009°
γ	90°
Cell volume	1138.14 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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