Information card for entry 2243768

Structure parameters

• Chemical name: 3'-Methyl-5'-(2-methylphenoxy)-1'-phenyl-5-(thiophen-2-yl)-3,4-dihydro-1'<i>H</i>,2<i>H</i>-3,4'-bipyrazole-2-carbothioamide
• Formula: C25 H23 N5 O S2
• Calculated formula: C25 H23 N5 O S2
• Title of publication: Reduced 3,4'-bipyrazoles carrying thiophene and thiazole substituents: structures of two intermediates and two products
• Authors of publication: Harish Chinthal, Chayanna; Yathirajan, Hemmige S.; Manju, Nagaraja; Kalluraya, Balakrishna; Foro, Sabine; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 335 - 340
• a: 8.6269 ± 0.0007 Å
• b: 9.8418 ± 0.0009 Å
• c: 14.9 ± 0.001 Å
• α: 90.588 ± 0.007°
• β: 106.162 ± 0.008°
• γ: 101.441 ± 0.007°
• Cell volume: 1188.05 ± 0.18 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: 0.1333
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes