Information card for entry 2021648

Structure parameters

• Chemical name: 3-Methyl-5-(naphthalen-2-yloxy)-1-phenyl-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C21 H16 N2 O2
• Calculated formula: C21 H16 N2 O2
• SMILES: n1(nc(c(c1Oc1cc2c(cc1)cccc2)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: 7.7302 ± 0.0006 Å
• b: 17.255 ± 0.0016 Å
• c: 13.1989 ± 0.0011 Å
• α: 90°
• β: 106.079 ± 0.002°
• γ: 90°
• Cell volume: 1691.7 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes