Information card for entry 2016108

Structure parameters

• Chemical name: 2,5-Dimethyl-6,7-dihydrobenzo[h]pyrazolo[1,5-a]quinazoline
• Formula: C16 H15 N3
• Calculated formula: C16 H15 N3
• SMILES: n1c(C)cc2nc(C)c3CCc4ccccc4c3n12
• Title of publication: 2,5-Dimethyl-6,7-dihydrobenzo[<i>h</i>]pyrazolo[1,5-<i>a</i>]quinazoline and 2-<i>tert</i>-butyl-5-methyl-6,7-dihydrobenzo[<i>h</i>]pyrazolo[1,5-<i>a</i>]quinazoline
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Cobo, Justo; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o458 - o461
• a: 7.943 ± 0.0019 Å
• b: 7.966 ± 0.0011 Å
• c: 9.943 ± 0.003 Å
• α: 87.637 ± 0.013°
• β: 82.632 ± 0.018°
• γ: 89.941 ± 0.017°
• Cell volume: 623.4 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1335
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1686
• Weighted residual factors for all reflections included in the refinement: 0.2203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes