Information card for entry 2202080

Structure parameters

• Chemical name: 5-(1,3-benzodioxol-5-yl)-3-methyl-1,7-diphenyl-1,6,7,8-tetrahydropyrazolo [3,4-b][1,4]diazepine
• Formula: C26 H22 N4 O2
• Calculated formula: C25.995 H22 N4 O2
• SMILES: Cc1nn(c2c1N=C(CC(N2)c1ccccc1)c1ccc2c(c1)OCO2)c1ccccc1
• Title of publication: 5-(1,3-Benzodioxol-5-yl)-3-methyl-1,7-diphenyl-1,6,7,8-tetrahydropyrazolo[3,4-<i>b</i>][1,4]diazepine
• Authors of publication: Low, John Nicolson; Insuasty, Braulio; Mosquera, Mónica; Cobo, Justo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 5
• Pages of publication: o614 - o615
• a: 10.2608 ± 0.0008 Å
• b: 10.991 ± 0.0006 Å
• c: 11.2485 ± 0.0008 Å
• α: 63.656 ± 0.004°
• β: 63.573 ± 0.003°
• γ: 77.08 ± 0.005°
• Cell volume: 1017.49 ± 0.13 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.0978
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1328
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes