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Information card for entry 2108584
Preview
| Coordinates | 2108584.cif |
|---|---|
| Structure factors | 2108584.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 10-oxa-4-azatricyclo[5.2.1.0^{2,6}^]dec-8-ene-3,5-dione |
|---|---|
| Formula | C8 H7 N O3 |
| Calculated formula | C8 H7 N O3 |
| SMILES | O=C1NC(=O)[C@H]2[C@@H]1[C@H]1O[C@@H]2C=C1 |
| Title of publication | Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals |
| Authors of publication | Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| a | 8.7958 ± 0.0002 Å |
| b | 7.5909 ± 0.0002 Å |
| c | 10.8134 ± 0.0003 Å |
| α | 90° |
| β | 104.722 ± 0.001° |
| γ | 90° |
| Cell volume | 698.29 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 4 |
| 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 | 0.0309 |
| Residual factor for significantly intense reflections | 0.0245 |
| Weighted residual factors for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections included in the refinement | 0.0578 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.28 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 249318 (current) | 2020-03-12 | cif/ hkl/ Adding structures of 2108584, 2108585, 2108586, 2108587 via cif-deposit CGI script. |
2108584.cif 2108584.hkl |
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Users of the data should acknowledge the original authors of the
structural data.