Information card for entry 2021650

Structure parameters

• Chemical name: (3<i>RS</i>)-2-Acetyl-5-(4-azidophenyl)-5'-(2-chlorophenoxy)-3'-methyl-1'-phenyl-3,4-dihydro-1'<i>H</i>,2<i>H</i>-[3,4'-bipyrazole]
• Formula: C27 H22 Cl N7 O2
• Calculated formula: C27 H22 Cl N7 O2
• SMILES: n1(nc(c(c1Oc1c(Cl)cccc1)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: 10.8804 ± 0.0004 Å
• b: 11.3363 ± 0.0004 Å
• c: 11.5737 ± 0.0004 Å
• α: 97.294 ± 0.002°
• β: 90.05 ± 0.002°
• γ: 117.84 ± 0.002°
• Cell volume: 1249.15 ± 0.08 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: 0.0866
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes