Information card for entry 2243281

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-3-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one
• Formula: C18 H13 Cl O2
• Calculated formula: C18 H13 Cl O2
• SMILES: C(=O)(/C=C/c1ccc(cc1)OCC#C)c1ccc(Cl)cc1
• 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: 17.99 ± 0.003 Å
• b: 14.2529 ± 0.0016 Å
• c: 5.8661 ± 0.0008 Å
• α: 90°
• β: 94.419 ± 0.004°
• γ: 90°
• Cell volume: 1499.7 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1077
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes