Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242884
Preview
| Coordinates | 2242884.cif |
|---|---|
| Structure factors | 2242884.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4,5,6,7,8,8-Hexachloro-2-(3,4-dimethoxyphenethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione |
|---|---|
| Formula | C19 H15 Cl6 N O4 |
| Calculated formula | C19 H15 Cl6 N O4 |
| SMILES | Cl[C@]12[C@H]3C(=O)N(C(=O)[C@H]3[C@](Cl)(C1(Cl)Cl)C(=C2Cl)Cl)CCc1cc(OC)c(OC)cc1 |
| Title of publication | Crystal structure of 4,5,6,7,8,8-hexachloro-2-(3,4-dimethoxyphenethyl)-3a,4,7,7a-tetrahydro-1<i>H</i>-4,7-methanoisoindole-1,3(2<i>H</i>)-dione [+solvent] |
| Authors of publication | Manohar, R.; Harikrishna, M.; Etti, S. Harikrishna; Ramanathan, C.; Gunasekaran, K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 562 - 564 |
| a | 29.625 ± 0.0009 Å |
| b | 29.625 ± 0.0009 Å |
| c | 10.2427 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8989.4 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0781 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.1011 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242884.cif 2242884.hkl |
| 214464 | 2019-04-03 | cif/ hkl/ Adding structures of 2242884 via cif-deposit CGI script. |
2242884.cif 2242884.hkl |
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.