Information card for entry 2021646

Structure parameters

• Chemical name: 5-(2-Chlorophenoxy)-3-methyl-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C17 H13 Cl N2 O2
• Calculated formula: C17 H13 Cl N2 O2
• 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: 10.3034 ± 0.0004 Å
• b: 11.4856 ± 0.0004 Å
• c: 14.4725 ± 0.0005 Å
• α: 81.013 ± 0.002°
• β: 69.861 ± 0.002°
• γ: 69.99 ± 0.002°
• Cell volume: 1509.47 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes