Information card for entry 2243282

Structure parameters

• Chemical name: 1-(4-Bromophenyl)-3-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one
• Formula: C18 H13 Br O2
• Calculated formula: C18 H13 Br O2
• SMILES: C(=O)(/C=C/c1ccc(cc1)OCC#C)c1ccc(Br)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: 18.286 ± 0.006 Å
• b: 14.277 ± 0.004 Å
• c: 5.8489 ± 0.0017 Å
• α: 90°
• β: 94.521 ± 0.007°
• γ: 90°
• Cell volume: 1522.2 ± 0.8 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: 0.1593
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes