Information card for entry 1549176

Structure parameters

• 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 ų
• 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