Information card for entry 2311920

Structure parameters

• Chemical name: (<i>E</i>)-3-{5-[Benzyl(methyl)amino]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-4-yl}-1-(4-bromophenyl)prop-2-en-1-one
• Formula: C27 H24 Br N3 O
• Calculated formula: C27 H24 Br N3 O
• SMILES: n1(nc(c(c1N(C)Cc1ccccc1)/C=C/C(=O)c1ccc(Br)cc1)C)c1ccccc1
• 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: 31.172 ± 0.016 Å
• b: 10.039 ± 0.006 Å
• c: 17.861 ± 0.01 Å
• α: 90°
• β: 123.334 ± 0.014°
• γ: 90°
• Cell volume: 4670 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No