Information card for entry 2202049

Structure parameters

• Chemical name: 5-(Benzo[1,3]dioxol-5-yl)-7-(4-chloro-phenyl)-3-methyl-1-phenyl-1,6,7,8- tetrahydropyrazolo[3,4-b][1,4]diazepine
• Formula: C26 H21 Cl N4 O2
• Calculated formula: C26 H21 Cl N4 O2
• SMILES: n1(c2ccccc2)nc(c2N=C(CC(c3ccc(Cl)cc3)Nc12)c1cc2c(cc1)OCO2)C
• Title of publication: 5-(Benzo[1,3]dioxol-5-yl)-7-(4-chlorophenyl)-3-methyl-1-phenyl-1,6,7,8-tetrahydropyrazolo[3,4-<i>b</i>][1,4]diazepine
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Insuasty, Braulio; Mosquera, Mónica
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 1
• Pages of publication: o18 - o20
• a: 11.3422 ± 0.0002 Å
• b: 15.6889 ± 0.0003 Å
• c: 24.1716 ± 0.0005 Å
• α: 90°
• β: 92.437 ± 0.001°
• γ: 90°
• Cell volume: 4297.36 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1022
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes