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Information card for entry 7157351
Preview
| Coordinates | 7157351.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H31 Br O4 |
|---|---|
| Calculated formula | C25 H31 Br O4 |
| SMILES | Brc1ccc(C(=O)O[C@@H]2[C@@]3(O[C@]4(C2)[C@@H]2C[C@H](CC4)C2(C)C)C(C(=O)CC3)(C)C)cc1 |
| Title of publication | Toward the total synthesis of grayanane diterpene mollanol A by a Prins [3 + 2] strategy. |
| Authors of publication | Miao, Jianzhuang; Zheng, Yi-Xuan; Wang, Linna; Lu, Shi-Chao; Zhang, Shi-Peng; Gong, Ya-Ling; Xu, Shu |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 10 |
| Pages of publication | 1877 - 1880 |
| a | 6.7572 ± 0.0004 Å |
| b | 14.284 ± 0.0007 Å |
| c | 23.8212 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2299.2 ± 0.2 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 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 | 0.0966 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157351.cif |
| 250357 | 2020-04-05 | cif/ Updating files of 7157350, 7157351 Original log message: Adding full bibliography for 7157350--7157351.cif. |
7157351.cif |
| 248200 | 2020-02-15 | cif/ Adding structures of 7157350, 7157351 via cif-deposit CGI script. |
7157351.cif |
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Users of the data should acknowledge the original authors of the
structural data.