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Information card for entry 4038045
Preview
| Coordinates | 4038045.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C20 H24 N O6 |
|---|---|
| Calculated formula | C20 H24 N O6 |
| SMILES | O=C(C)CC1(O)C=CC2(O[C@H](O)[C@H](NC(=O)OCc3ccccc3)C2)C=C1 |
| Title of publication | Total Synthesis and Structural Reassignment of Aranorosinol A, Aranorosinol B, and EI-2128-1. |
| Authors of publication | Yu, Haiyong; Tian, Yingyuan; Zong, Yan; Zhang, Jianyu; Xu, Tao |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 9.087 ± 0.0008 Å |
| b | 11.7793 ± 0.0011 Å |
| c | 9.6187 ± 0.0009 Å |
| α | 90° |
| β | 111.942 ± 0.004° |
| γ | 90° |
| Cell volume | 954.99 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1794 |
| Residual factor for significantly intense reflections | 0.1157 |
| Weighted residual factors for significantly intense reflections | 0.2918 |
| Weighted residual factors for all reflections included in the refinement | 0.3854 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249183 (current) | 2020-03-08 | cif/ Adding structures of 4038045 via cif-deposit CGI script. |
4038045.cif |
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Users of the data should acknowledge the original authors of the
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