Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517987
Preview
| Coordinates | 4517987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H17 N O2 |
|---|---|
| Calculated formula | C17 H17 N O2 |
| SMILES | O=C1[C@]23c4c(N5[C@]2([C@H](C3)CCC5=O)CCC1)cccc4.O=C1[C@@]23c4c(N5[C@@]2([C@@H](C3)CCC5=O)CCC1)cccc4 |
| Title of publication | Photocatalytic Intramolecular [2 + 2] Cycloaddition of Indole Derivatives via Energy Transfer: A Method for Late-Stage Skeletal Transformation |
| Authors of publication | Zhang, Zhijie; Yi, Dong; Zhang, Min; Wei, Jun; Lu, Ji; Yang, Lin; Wang, Jun; Hao, Na; Pan, Xianchao; Zhang, Shiqi; Wei, Siping; Fu, Qiang |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 10149 - 10156 |
| a | 11.2862 ± 0.0003 Å |
| b | 9.2093 ± 0.0002 Å |
| c | 13.1111 ± 0.0003 Å |
| α | 90° |
| β | 109.258 ± 0.003° |
| γ | 90° |
| Cell volume | 1286.49 ± 0.06 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for significantly intense reflections | 0.1418 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517987.cif |
| 257054 | 2020-10-04 | cif/ Updating files of 4517987, 4517988 Original log message: Adding full bibliography for 4517987--4517988.cif. |
4517987.cif |
| 255661 | 2020-08-27 | cif/ Adding structures of 4517987 via cif-deposit CGI script. |
4517987.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.