Information card for entry 2021649

Structure parameters

• Chemical name: 3-Methyl-1-phenyl-5-(piperidin-1-yl)-1<i>H</i>-pyrazole-4-carbaldehyde
• Formula: C16 H19 N3 O
• Calculated formula: C16 H19 N3 O
• SMILES: n1(nc(c(c1N1CCCCC1)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: 8.9432 ± 0.0007 Å
• b: 16.0546 ± 0.0014 Å
• c: 10.1155 ± 0.0008 Å
• α: 90°
• β: 97.777 ± 0.002°
• γ: 90°
• Cell volume: 1439 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1405
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes