Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8107455
Preview
| Coordinates | 8107455.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H4 Cl2 N2 O |
|---|---|
| Calculated formula | C7 H4 Cl2 N2 O |
| SMILES | ClC1(Cl)C(=O)Nc2ncccc12 |
| Title of publication | Crystal structure of phenyl(3,3-dichloro-1,3-dihydro-2H-pyrrolo[2,3-b]pyridin-2-one)methanone, C7H4Cl2N2O |
| Authors of publication | Bai, Su-Fen; Li, Shan-Shan; Liu, Jia-Xuan; Tian, Chun-Yu; Li, Xiao-Long; La, Xiao-Jin |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2023 |
| Journal volume | 238 |
| Journal issue | 3 |
| Pages of publication | 411 - 412 |
| a | 6.215 ± 0.002 Å |
| b | 16.544 ± 0.005 Å |
| c | 8.561 ± 0.003 Å |
| α | 90° |
| β | 108.707 ± 0.004° |
| γ | 90° |
| Cell volume | 833.7 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0395 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1265 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 285121 (current) | 2023-07-10 | cif/ Adding structures of 8107455 via cif-deposit CGI script. |
8107455.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.