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Information card for entry 2108757
Preview
| Coordinates | 2108757.cif |
|---|---|
| Structure factors | 2108757.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 | C10 H11 N O3 |
| Calculated formula | C10 H11 N O3 |
| Title of publication | HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data |
| Authors of publication | Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 1 |
| a | 8.6896 ± 0.0001 Å |
| b | 10.891 ± 0.0001 Å |
| c | 9.596 ± 0.0001 Å |
| α | 90° |
| β | 90.075 ± 0.001° |
| γ | 90° |
| Cell volume | 908.15 ± 0.016 Å3 |
| Cell temperature | 99.98 ± 0.1 K |
| Ambient diffraction temperature | 99.98 ± 0.1 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 | 0.0346 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0844 |
| Weighted residual factors for all reflections included in the refinement | 0.0846 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 261217 (current) | 2021-01-26 | cif/ hkl/ Adding structures of 2108757, 2108758, 2108759, 2108760, 2108761 via cif-deposit CGI script. |
2108757.cif 2108757.hkl |
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Users of the data should acknowledge the original authors of the
structural data.