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Information card for entry 8107217
Preview
| Coordinates | 8107217.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H32 N10 O3 |
|---|---|
| Calculated formula | C30 H32 N10 O3 |
| Title of publication | Crystal structure of 9-(t-butyl)-3,11-dihydro-6H-pyrazolo [1,5-a]pyrrolo[3′,2′:5,6]pyrido[4,3-d]pyrimidin-6-one hemihydrate, C30H32N10O3 |
| Authors of publication | Song, Zhi-Qiang; Hou, Ying-Jie; Sun, Hai-Yang; Zhong, Qi-Di |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2022 |
| Journal volume | 237 |
| Journal issue | 5 |
| Pages of publication | 789 - 791 |
| a | 10.447 ± 0.002 Å |
| b | 20.13 ± 0.004 Å |
| c | 14.772 ± 0.003 Å |
| α | 90° |
| β | 113.001 ± 0.003° |
| γ | 90° |
| Cell volume | 2859.5 ± 1 Å3 |
| Cell temperature | 296.15 K |
| Ambient diffraction temperature | 296.15 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 | 0.0966 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.143 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283819 (current) | 2023-05-17 | cif/ Adding structures of 8107217 via cif-deposit CGI script. |
8107217.cif |
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Users of the data should acknowledge the original authors of the
structural data.