Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7155019
Preview
| Coordinates | 7155019.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1R,3S-albucidin |
|---|---|
| Formula | C9 H3 D10 N5 O3 |
| Calculated formula | C9 H3 D10 N5 O3 |
| SMILES | c1([2H])nc(c2c(n1)n(c([2H])n2)[C@@]1([2H])C([2H])([2H])[C@@]([2H])(C([2H])([2H])O)O1)N.O([2H])[2H] |
| Title of publication | Synthesis and absolute configuration assignment of albucidin: a late-stage reductive deiodination by visible light photocatalysis. |
| Authors of publication | Zhang, Hu; Liu, Peng-Fei; Chen, Qiong; Wu, Qiong-You; Seville, Anne; Gu, Yu-Cheng; Clough, John; Zhou, Shao-Lin; Yang, Guang-Fu |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 13 |
| Pages of publication | 3482 - 3485 |
| a | 5.9412 ± 0.0001 Å |
| b | 5.9412 ± 0.0001 Å |
| c | 60.104 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2121.54 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0297 |
| Residual factor for significantly intense reflections | 0.0297 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.581 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
7155019.cif |
| 181780 | 2016-04-05 | cif/ Updating files of 7155018, 7155019, 7155020 Original log message: Adding full bibliography for 7155018--7155020.cif. |
7155019.cif |
| 178042 | 2016-03-09 | cif/ Adding structures of 7155018, 7155019, 7155020 via cif-deposit CGI script. |
7155019.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.