Information card for entry 2240911

Structure parameters

• Chemical name: (<i>Z</i>)-3-[5-Chloro-2-(prop-2-ynyloxy)phenyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• Formula: C19 H12 Cl F3 O3
• Calculated formula: C19 H12 Cl F3 O3
• SMILES: Clc1cc(c(OCC#C)cc1)C(=C\C(=O)c1ccc(cc1)C(F)(F)F)\O
• Title of publication: Crystal structure of (<i>Z</i>)-3-[5-chloro-2-(prop-2-ynyloxy)phenyl]-3-hydroxy-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• Authors of publication: Dalal, Aarti; Kamboj, Ramesh C.; Kumar, Dinesh; Sharma, Mahender Kumar; Selvarajan, Nagendran
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• Pages of publication: o556 - o557
• a: 8.2203 ± 0.0012 Å
• b: 9.3822 ± 0.0014 Å
• c: 12.314 ± 0.0018 Å
• α: 90.15 ± 0.002°
• β: 109.201 ± 0.002°
• γ: 106.212 ± 0.002°
• Cell volume: 856.5 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0777
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.1906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes