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Information card for entry 2242205
Preview
| Coordinates | 2242205.cif |
|---|---|
| Structure factors | 2242205.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 9,9-Dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone |
|---|---|
| Formula | C9 H10 N2 O4 |
| Calculated formula | C9 H10 N2 O4 |
| SMILES | O=C1NC(=O)C2C(C1C(=O)NC2=O)(C)C |
| Title of publication | Crystal structures and supramolecular features of 9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone, 3,7-diazaspiro[bicyclo[3.3.1]nonane-9,1'-cyclopentane]-2,4,6,8-tetraone and 9-methyl-9-phenyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone dimethylformamide monosolvate |
| Authors of publication | Vatsadze, Sergey Z.; Manaenkova, Marina A.; Vasilev, Evgeny V.; Venskovsky, Nikolai U.; Khrustalev, Victor N. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 7 |
| Pages of publication | 1097 - 1101 |
| a | 11.4321 ± 0.0017 Å |
| b | 6.6263 ± 0.001 Å |
| c | 12.4819 ± 0.0019 Å |
| α | 90° |
| β | 110.788 ± 0.003° |
| γ | 90° |
| Cell volume | 884 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0655 |
| Residual factor for significantly intense reflections | 0.0618 |
| Weighted residual factors for significantly intense reflections | 0.1812 |
| Weighted residual factors for all reflections included in the refinement | 0.1839 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| 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. |
2242205.cif 2242205.hkl |
| 199173 | 2017-07-25 | cif/ hkl/ Adding structures of 2242205, 2242206, 2242207 via cif-deposit CGI script. |
2242205.cif 2242205.hkl |
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Users of the data should acknowledge the original authors of the
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