Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7117380
Preview
| Coordinates | 7117380.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H12 Br Cl O3 |
|---|---|
| Calculated formula | C18 H12 Br Cl O3 |
| SMILES | Brc1ccc(C2=C(C(=O)c3c2ccc(Cl)c3)C(=O)OCC)cc1 |
| Title of publication | FeCl3 mediated synthesis of substituted indenones by a formal [2+2] cycloaddition/ring opening cascade of o-keto-cinnamates |
| Authors of publication | Dattatraya H. Dethe; Ganesh M. Murhade |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 10891 |
| a | 13.884 ± 0.004 Å |
| b | 10.515 ± 0.004 Å |
| c | 22.936 ± 0.006 Å |
| α | 90° |
| β | 96.166 ± 0.007° |
| γ | 90° |
| Cell volume | 3329.1 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0723 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1215 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117380.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7117380.cif |
| 139854 | 2015-07-01 | cif/ Adding structures of 7117380 via cif-deposit CGI script. |
7117380.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.