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Information card for entry 4118786
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Coordinates | 4118786.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H13 Br O2 |
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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 Fobs | No |
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The link is: https://www.crystallography.net/4118786.html
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