Information card for entry 2243284

Structure parameters

• Chemical name: (<i>RS</i>)-3-(4-Bromophenyl)-5-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydropyrazole-1-carbothioamide
• Formula: C19 H16 Br N3 O S
• Calculated formula: C19 H16 Br N3 O S
• SMILES: N1(N=C(CC1c1ccc(cc1)OCC#C)c1ccc(Br)cc1)C(=S)N
• Title of publication: Conversion of diarylchalcones into 4,5-dihydropyrazole-1-carbothioamides: molecular and supramolecular structures of two precursors and three products
• Authors of publication: Shaibah, Mohammed A. E.; Yathirajan, Hemmige S.; Asma; Manju, Nagaraja; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 3
• Pages of publication: 360 - 365
• a: 15.1255 ± 0.0013 Å
• b: 6.0426 ± 0.0005 Å
• c: 21.026 ± 0.002 Å
• α: 90°
• β: 110.555 ± 0.003°
• γ: 90°
• Cell volume: 1799.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes