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Information card for entry 1549176
Preview
| Coordinates | 1549176.cif |
|---|---|
| Structure factors | 1549176.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Methyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one |
|---|---|
| Formula | C6 H6 N4 O |
| Calculated formula | C6 H6 N4 O |
| SMILES | O=c1[nH]cnc2n(ncc12)C |
| Title of publication | 1-Methyl-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-4(5<i>H</i>)-one |
| Authors of publication | El Hafi, Mohamed; Lahmidi, Sanae; Boulhaoua, Mohammed; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T. |
| Journal of publication | IUCrData |
| Year of publication | 2018 |
| Journal volume | 3 |
| Journal issue | 3 |
| Pages of publication | x180483 |
| a | 3.8342 ± 0.0002 Å |
| b | 5.5701 ± 0.0003 Å |
| c | 15.0346 ± 0.0009 Å |
| α | 93.396 ± 0.004° |
| β | 92.812 ± 0.004° |
| γ | 92.361 ± 0.004° |
| Cell volume | 319.83 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0492 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207193 (current) | 2018-03-30 | cif/ hkl/ Adding structures of 1549176 via cif-deposit CGI script. |
1549176.cif 1549176.hkl |
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Users of the data should acknowledge the original authors of the
structural data.