Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4125476
Preview
| Coordinates | 4125476.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H36 Br N3 O6 |
|---|---|
| Calculated formula | C27 H36 Br N3 O6 |
| Title of publication | Ir-Catalyzed Asymmetric Total Synthesis of (-)-Communesin F. |
| Authors of publication | Liang, Xiao; Zhang, Tian-Yuan; Zeng, Xue-Yi; Zheng, Yu; Wei, Kun; Yang, Yu-Rong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| Journal volume | 139 |
| Journal issue | 9 |
| Pages of publication | 3364 - 3367 |
| a | 32.039 ± 0.006 Å |
| b | 8.102 ± 0.0014 Å |
| c | 10.3858 ± 0.0018 Å |
| α | 90° |
| β | 101.971 ± 0.003° |
| γ | 90° |
| Cell volume | 2637.3 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.051 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4125476.cif |
| 194839 | 2017-04-04 | cif/ Updating files of 4125476, 4125477 Original log message: Adding full bibliography for 4125476--4125477.cif. |
4125476.cif |
| 192544 | 2017-03-01 | cif/ Adding structures of 4125476 via cif-deposit CGI script. |
4125476.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.