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Information card for entry 1551307
Preview
Coordinates | 1551307.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H77 F9 N4 O13 S3 Sc |
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Calculated formula | C54 H77 F9 N4 O13 S3 Sc |
SMILES | [Sc]123([O]=N4(CCCN5(=[O]3)[C@@H](C[C@@H]3CCC[C@H]53)C(Nc3c(cc(C(C)(C)C)cc3C(C)C)C(C)C)=[O]2)[C@H]2CCC[C@H]2C[C@H]4C(=[O]1)Nc1c(cc(cc1C(C)C)C(C)(C)C)C(C)C)(OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | Asymmetric Baeyer-Villiger oxidation: classical and parallel kinetic resolution of 3-substituted cyclohexanones and desymmetrization of meso-disubstituted cycloketones |
Authors of publication | Wu, Wangbin; Cao, Weidi; Hu, Linfeng; Su, Zhishan; Liu, Xiaohua; Feng, Xiaoming |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 10.205 ± 0.014 Å |
b | 27.45 ± 0.02 Å |
c | 11.97 ± 0.016 Å |
α | 90° |
β | 103.46 ± 0.05° |
γ | 90° |
Cell volume | 3261 ± 7 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 2 K |
Number of distinct elements | 7 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1552 |
Residual factor for significantly intense reflections | 0.0971 |
Weighted residual factors for significantly intense reflections | 0.2454 |
Weighted residual factors for all reflections included in the refinement | 0.2957 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
Diffraction radiation wavelength | 0.71073 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/1551307.html
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Users of the data should acknowledge the original authors of the
structural data.