Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4134187
Preview
| Coordinates | 4134187.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H27 Br O5 |
|---|---|
| Calculated formula | C22 H27 Br O5 |
| SMILES | BrC1=CC[C@H]2[C@]3([C@@]1(O[C@@](OC)(C2)CC3)C(=O)CC12C(=O)CCC1CCC2=O)C |
| Title of publication | Total Synthesis of (-)-Batrachotoxinin A: A Local-Desymmetrization Approach. |
| Authors of publication | Guo, Yinliang; Guo, Zhixian; Lu, Jia-Tian; Fang, Runting; Chen, Si-Cong; Luo, Tuoping |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 8 |
| Pages of publication | 3675 - 3679 |
| a | 10.2109 ± 0.0002 Å |
| b | 13.271 ± 0.0002 Å |
| c | 14.7561 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1999.58 ± 0.06 Å3 |
| Cell temperature | 180 ± 0.2 K |
| Ambient diffraction temperature | 180 ± 0.2 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 | 0.0294 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0682 |
| Weighted residual factors for all reflections included in the refinement | 0.0696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4134187.cif |
| 248704 | 2020-03-04 | cif/ Updating files of 4134185, 4134186, 4134187, 4134188, 4134189, 4134190, 4134191, 4134192, 4134193 Original log message: Adding full bibliography for 4134185--4134193.cif. |
4134187.cif |
| 248173 | 2020-02-15 | cif/ Adding structures of 4134187 via cif-deposit CGI script. |
4134187.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.