Information card for entry 2016781

Structure parameters

• Chemical name: 2-<i>tert</i>-Butyl-5-methyl-7,8-dihydro-6<i>H</i>- cyclopenta[<i>e</i>]pyrazolo[1,5-<i>a</i>]pyrimidine
• Formula: C14 H19 N3
• Calculated formula: C14 H19 N3
• SMILES: n1n2c(nc(c3CCCc23)C)cc1C(C)(C)C
• Title of publication: 2-<i>tert</i>-Butyl-5-methyl-7,8-dihydro-6<i>H</i>-cyclopenta[<i>e</i>]pyrazolo[1,5-<i>a</i>]pyrimidine: molecular stacks built from C—H···π(pyrazole) hydrogen bonds and π‒π stacking interactions
• Authors of publication: Portilla, Jaime; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o471 - o473
• a: 6.8665 ± 0.0006 Å
• b: 9.4084 ± 0.0014 Å
• c: 11.147 ± 0.002 Å
• α: 91.611 ± 0.014°
• β: 107.728 ± 0.014°
• γ: 111.097 ± 0.012°
• Cell volume: 632.22 ± 0.18 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: 0.1136
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes