Information card for entry 2228744

Structure parameters

• Chemical name: 4,4-Dimethyl-3,4-dihydropyrido[2',3':3,4]pyrazolo[1,5-<i>a</i>][1,3,5]triazin- 2-amine ethanol monosolvate
• Formula: C12 H18 N6 O
• Calculated formula: C12 H18 N6 O
• SMILES: NC1=Nc2n(C(N1)(C)C)nc1c2cccn1.CCO
• Title of publication: 4,4-Dimethyl-3,4-dihydropyrido[2',3':3,4]pyrazolo[1,5-<i>a</i>][1,3,5]triazin-2-amine ethanol monosolvate
• Authors of publication: Dolzhenko, Anton V.; Tan, Geok Kheng; Dolzhenko, Anna V.; Koh, Lip Lin; Chui, Wai Keung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o83 - o84
• a: 12.125 ± 0.0019 Å
• b: 13.913 ± 0.002 Å
• c: 16.598 ± 0.003 Å
• α: 90°
• β: 101.683 ± 0.004°
• γ: 90°
• Cell volume: 2742 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes