Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7157350
Preview
| Coordinates | 7157350.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)CC[C@H]2C[C@@H]4C2(C)C)CCC(=O)C3(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 | 6.7495 ± 0.0004 Å |
| b | 24.3185 ± 0.0012 Å |
| c | 14.4757 ± 0.0009 Å |
| α | 90° |
| β | 95.466 ± 0.003° |
| γ | 90° |
| Cell volume | 2365.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0418 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0761 |
| Weighted residual factors for all reflections included in the refinement | 0.0825 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| 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. |
7157350.cif |
| 250357 | 2020-04-05 | cif/ Updating files of 7157350, 7157351 Original log message: Adding full bibliography for 7157350--7157351.cif. |
7157350.cif |
| 248200 | 2020-02-15 | cif/ Adding structures of 7157350, 7157351 via cif-deposit CGI script. |
7157350.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.