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Information card for entry 2242207
Preview
| Coordinates | 2242207.cif |
|---|---|
| Structure factors | 2242207.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 9-Methyl-9-phenyl-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraone dimethylformamide monosolvate |
|---|---|
| Formula | C17 H19 N3 O5 |
| Calculated formula | C17 H19 N3 O5 |
| SMILES | O=C1C2C(=O)NC(=O)C(C(=O)N1)C2(c1ccccc1)C.O=CN(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 | 7.7876 ± 0.0005 Å |
| b | 19.4656 ± 0.0012 Å |
| c | 21.7879 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3302.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0992 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1243 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| 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. |
2242207.cif 2242207.hkl |
| 199173 | 2017-07-25 | cif/ hkl/ Adding structures of 2242205, 2242206, 2242207 via cif-deposit CGI script. |
2242207.cif 2242207.hkl |
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