Information card for entry 8107171

Structure parameters

• Formula: C11 H15 N5
• Calculated formula: C11 H15 N5
• SMILES: C(=C)(C)c1c2c(n(C(C)C)n1)ncnc2N
• Title of publication: Crystal structure of 1-isopropyl-3-(prop-1-en-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine, C11H15N5
• Authors of publication: Wang, Yanjiao; Tang, Xiaoqin; Liu, Bin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 4
• Pages of publication: 623 - 625
• a: 9.5677 ± 0.0016 Å
• b: 8.1755 ± 0.0015 Å
• c: 14.846 ± 0.003 Å
• α: 90°
• β: 93.783 ± 0.004°
• γ: 90°
• Cell volume: 1158.7 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No