Information card for entry 2243913

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Methoxyphenyl)-3-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one
• Formula: C19 H16 O3
• Calculated formula: C19 H16 O3
• SMILES: C(=O)(/C=C/c1ccc(cc1)OC)c1ccc(cc1)OCC#C
• Title of publication: Formation of 1-(thiazol-2-yl)-4,5-dihydropyrazoles from simple precursors: synthesis, spectroscopic characterization and the structures of an intermediate and two products
• Authors of publication: Mahesha, Ninganayaka; Yathirajan, Hemmige S.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 10
• a: 8.643 ± 0.0015 Å
• b: 9.9526 ± 0.0016 Å
• c: 10.0677 ± 0.0018 Å
• α: 79.039 ± 0.006°
• β: 70.124 ± 0.006°
• γ: 68.366 ± 0.005°
• Cell volume: 755 ± 0.2 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes