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Information card for entry 1562232
Preview
Coordinates | 1562232.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H27 N O5 S |
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Calculated formula | C25 H27 N O5 S |
SMILES | S(=O)(=O)(n1c2ccccc2c(c1)/C=C/1CCC[C@@H]([C@@H]1O)C(=O)OCC)c1ccc(cc1)C |
Title of publication | Asymmetric Hydrogenation of Exocyclic γ,δ-Unsaturated β-Ketoesters to Functionalized Chiral Allylic Alcohols via Dynamic Kinetic Resolution |
Authors of publication | Bin, Huai-Yu; Cheng, Li; Wu, Xiong; Zhu, Chang-Liang; Yang, Xiao-Hui; Xie, Jian-Hua; Zhou, Qi-Lin |
Journal of publication | Chemical Science |
Year of publication | 2021 |
a | 9.954 ± 0.002 Å |
b | 14.826 ± 0.003 Å |
c | 15.404 ± 0.003 Å |
α | 90° |
β | 94.53 ± 0.03° |
γ | 90° |
Cell volume | 2266.2 ± 0.8 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0568 |
Residual factor for significantly intense reflections | 0.0465 |
Weighted residual factors for significantly intense reflections | 0.1097 |
Weighted residual factors for all reflections included in the refinement | 0.1169 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.994 |
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/1562232.html
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Users of the data should acknowledge the original authors of the
structural data.