Information card for entry 2021651

Structure parameters

• Chemical name: (3<i>RS</i>)-2-Acetyl-5-(4-azidophenyl)-3'-methyl-5'-(naphthalen-2-yloxy)-1'-phenyl-3,4-dihydro-1'<i>H</i>,2<i>H</i>-[3,4'-bipyrazole]
• Formula: C31 H25 N7 O2
• Calculated formula: C31 H25 N7 O2
• SMILES: n1(nc(c(c1Oc1cc2c(cc1)cccc2)C1N(N=C(C1)c1ccc(cc1)N=N#N)C(=O)C)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: 10.4911 ± 0.0011 Å
• b: 11.2048 ± 0.0012 Å
• c: 13.5943 ± 0.0017 Å
• α: 105.323 ± 0.003°
• β: 93.505 ± 0.003°
• γ: 117.46 ± 0.003°
• Cell volume: 1335.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes