Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1547092
Preview
| Coordinates | 1547092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H25 Br O7 |
|---|---|
| Calculated formula | C25 H25 Br O7 |
| SMILES | Brc1ccc(cc1)C(=O)OCC[C@@]1(C(=O)CC[C@@H]2OC(O[C@H]12)(C)C)c1cc2OCOc2cc1 |
| Title of publication | Asymmetric Syntheses of Amaryllidaceae Alkaloids (-)-Crinane and (+)-4a-Dehydroxycrinamabine. |
| Authors of publication | Gao, Ya-Ru; Wang, Da-Yu; Wang, Yong-Qiang |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 13 |
| Pages of publication | 3516 - 3519 |
| a | 6.5332 ± 0.0016 Å |
| b | 8.086 ± 0.002 Å |
| c | 44.285 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2339.5 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1343 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1176 |
| Weighted residual factors for all reflections included in the refinement | 0.1413 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547092.cif |
| 200610 | 2017-09-12 | cif/ Adding structures of 1547092 via cif-deposit CGI script. |
1547092.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.