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Information card for entry 1563644
Preview
| Coordinates | 1563644.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H35 N O12 |
|---|---|
| Calculated formula | C31 H35 N O12 |
| SMILES | O(CC)C(OCC)C[C@@H]1CC(=C([C@@H](c2c(cc3OCOc3c2)C2OCCO2)[C@@H]1N(=O)=O)C(=O)OC)OC(=O)c1ccccc1 |
| Title of publication | Short, enantioselective, gram-scale synthesis of (−)-zephyranthine |
| Authors of publication | Zhao, Yuxiang; Zhu, Yanren; Ma, Guolan; Wei, Qi; Yang, Shaoxiong; Zeng, Xiaoyu; Zhang, Hongbin; Chen, Jingbo |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 10.3885 ± 0.0002 Å |
| b | 14.7402 ± 0.0004 Å |
| c | 19.0069 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2910.5 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.026 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0631 |
| Weighted residual factors for all reflections included in the refinement | 0.0635 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266622 (current) | 2021-06-23 | cif/ Adding structures of 1563644 via cif-deposit CGI script. |
1563644.cif |
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