Information card for entry 2021647

Structure parameters

• Chemical name: 3-Methyl-5-(4-nitrophenoxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C17 H13 N3 O4
• Calculated formula: C17 H13 N3 O4
• SMILES: n1(nc(c(c1Oc1ccc(cc1)N(=O)=O)C=O)C)c1ccccc1
• Title of publication: Conversion of substituted 5-aryloxypyrazolecarbaldehydes into reduced 3,4'-bipyrazoles: synthesis and characterization, and the structures of four precursors and two products, and their supramolecular assembly in zero, one and two dimensions
• Authors of publication: Kiran Kumar, Haruvegowda; Yathirajan, Hemmige S.; Manju, Nagaraj; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 14.1163 ± 0.0009 Å
• b: 11.7268 ± 0.0007 Å
• c: 9.3982 ± 0.0005 Å
• α: 90°
• β: 94.259 ± 0.003°
• γ: 90°
• Cell volume: 1551.47 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.09
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes