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Information card for entry 1566682
Preview
| Coordinates | 1566682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 N O6 S |
|---|---|
| Calculated formula | C16 H19 N O6 S |
| SMILES | S1(=O)(=O)N[C@](C(=O)OC)([C@@H]2C(=O)CCCC2)c2c1ccc(OC)c2 |
| Title of publication | Water Enables Diastereodivergency in Bispidine-Based Chiral Amine-Catalyzed Asymmetric Mannich Reaction of Cyclic N-Sulfonyl Ketimines with Ketones |
| Authors of publication | Li, Gonglin; Zhang, Yan; Zeng, Hongkun; Feng, Xiaoming; Su, Zhishan; Lin, Lili |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 8.0346 ± 0.0003 Å |
| b | 12.621 ± 0.0005 Å |
| c | 16.5455 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1677.79 ± 0.11 Å3 |
| Cell temperature | 169 ± 2 K |
| Ambient diffraction temperature | 169 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0456 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1163 |
| Weighted residual factors for all reflections included in the refinement | 0.1184 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273900 (current) | 2022-03-23 | cif/ Adding structures of 1566682, 1566683, 1566684, 1566685, 1566686 via cif-deposit CGI script. |
1566682.cif |
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Users of the data should acknowledge the original authors of the
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