Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1553938
Preview
| Coordinates | 1553938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H23 N3 O |
|---|---|
| Calculated formula | C27 H23 N3 O |
| SMILES | c12ccccc1c1cccc3c1c(C(C(=O)N3C)(c1ccccc1)CC(C)(C)C#N)n2 |
| Title of publication | Construction of a 4H-pyrido[4,3,2-gh]phenanthridin-5(6H)-one skeleton via a catalyst-free radical cascade addition/cyclization using azo compounds as radical sources |
| Authors of publication | Zhang, Chen; Pi, Junxia; Chen, Shu; Liu, Ping; Sun, Peipei |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 5 |
| Pages of publication | 793 |
| a | 31.825 ± 0.009 Å |
| b | 31.825 ± 0.009 Å |
| c | 8.303 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8410 ± 4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 K |
| Number of distinct elements | 4 |
| Space group number | 110 |
| Hermann-Mauguin space group symbol | I 41 c d |
| Hall space group symbol | I 4bw -2c |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553938.cif |
| 236182 | 2019-11-24 | cif/ Adding structures of 1553938 via cif-deposit CGI script. |
1553938.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.