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Information card for entry 1563644
Preview
Coordinates | 1563644.cif |
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Original paper (by DOI) | HTML |
Formula | C31 H35 N O12 |
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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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