Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2243328
Preview
| Coordinates | 2243328.cif |
|---|---|
| Structure factors | 2243328.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3,4-Dihydro-2<i>H</i>-anthra[1,2-<i>b</i>][1,4]dioxepine-8,13-dione |
|---|---|
| Formula | C17 H12 O4 |
| Calculated formula | C17 H12 O4 |
| SMILES | O=C1c2c(C(=O)c3ccc4OCCCOc4c13)cccc2 |
| Title of publication | Crystal structure and Hirshfeld surface analysis of 3,4-dihydro-2<i>H</i>-anthra[1,2-<i>b</i>][1,4]dioxepine-8,13-dione |
| Authors of publication | Zazouli, Sofia; Chigr, Mohammed; Jouaiti, Ahmed; Kyritsakas, Nathalie; Ketatni, El Mostafa |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 4 |
| Pages of publication | 576 - 580 |
| a | 4.2951 ± 0.0002 Å |
| b | 16.7714 ± 0.0009 Å |
| c | 18.0537 ± 0.0011 Å |
| α | 90° |
| β | 95.941 ± 0.002° |
| γ | 90° |
| Cell volume | 1293.51 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0895 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1493 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249818 (current) | 2020-03-28 | cif/ hkl/ Adding structures of 2243328 via cif-deposit CGI script. |
2243328.cif 2243328.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.