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Information card for entry 2022098
Preview
| Coordinates | 2022098.cif |
|---|---|
| Structure factors | 2022098.hkl |
| Original IUCr paper | HTML |
| Chemical name | 8a-Phenyl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-<i>a</i>]pyrimidin-6(1<i>H</i>)-one |
|---|---|
| Formula | C13 H16 N2 O |
| Calculated formula | C13 H16 N2 O |
| Title of publication | Crystal structures, packing features, Hirshfeld surface analyses and DFT calculations of hydrogen-bond energy of two homologous 8a-aryl-2,3,4,7,8,8a-hexahydropyrrolo[1,2-<i>a</i>]pyrimidin-6(1<i>H</i>)-ones |
| Authors of publication | Grinev, Vyacheslav S.; Linkova, Elena I.; Krainov, Mikhail N.; Dmitriev, Maksim V.; Yegorova, Alevtina Yu. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| a | 6.091 ± 0.0013 Å |
| b | 17.016 ± 0.004 Å |
| c | 10.707 ± 0.002 Å |
| α | 90° |
| β | 90.581 ± 0.005° |
| γ | 90° |
| Cell volume | 1109.7 ± 0.4 Å3 |
| Cell temperature | 120.15 K |
| Ambient diffraction temperature | 120.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0959 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1929 |
| Weighted residual factors for all reflections included in the refinement | 0.2076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 251175 (current) | 2020-04-25 | cif/ hkl/ Adding structures of 2022098, 2022099 via cif-deposit CGI script. |
2022098.cif 2022098.hkl |
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Users of the data should acknowledge the original authors of the
structural data.