Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7119072
Preview
| Coordinates | 7119072.cif |
|---|
| Formula | C25 H14 F N O4 |
|---|---|
| Calculated formula | C25 H14 F N O4 |
| SMILES | c1ccccc1C(=O)C1C(=O)Nc2c(C3=C1C(=O)c1ccccc1C3=O)cc(cc2)F |
| Title of publication | Two-carbon ring expansion of isatin: a convenient construction of a dibenzo[b,d]azepinone scaffold |
| Authors of publication | Rong-Guo Shi; Xiao-Hua Wang; Ruzhang Liu; Chao-Guo Yan |
| Journal of publication | Chem.Commun. |
| Year of publication | 2016 |
| Journal volume | 52 |
| Pages of publication | 6280 |
| a | 9.7639 ± 0.0011 Å |
| b | 19.413 ± 0.002 Å |
| c | 10.4751 ± 0.0012 Å |
| α | 90° |
| β | 105.633 ± 0.001° |
| γ | 90° |
| Cell volume | 1912.1 ± 0.4 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 | 0.0522 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 184112 (current) | 2016-07-01 | cif/ Adding structures of 7119072, 7119073, 7119074, 7119075, 7119076, 7119077, 7119078, 7119079 via cif-deposit CGI script. |
7119072.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.