Information card for entry 2311922

Structure parameters

• Chemical name: (3<i>RS</i>)-2-acetyl-5'-[Benzyl(methyl)amino]- 5-(4-methoxyphenyl)-3'-methyl-1'-phenyl-3,4-dihydro-1'<i>H</i>,2<i>H</i>-[3,4'-bipyrazole] ethanol 0.945-solvate
• Formula: C31.89 H36.67 N5 O2.95
• Calculated formula: C31.89 H36.67 N5 O2.945
• Title of publication: Reduced 3,4'-bipyrazoles from a simple pyrazole precursor: synthetic sequence, molecular structures and supramolecular assembly.
• Authors of publication: Cuartas, Viviana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 10
• Pages of publication: 784 - 790
• a: 9.363 ± 0.006 Å
• b: 28.238 ± 0.018 Å
• c: 10.775 ± 0.007 Å
• α: 90°
• β: 97.04 ± 0.02°
• γ: 90°
• Cell volume: 2827 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No