Information card for entry 2222878

Structure parameters

• Chemical name: (2<i>E</i>)-1-(4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Formula: C18 H17 F O4
• Calculated formula: C18 H17 F O4
• SMILES: O(c1c(OC)c(OC)cc(/C=C/C(=O)c2ccc(F)cc2)c1)C
• Title of publication: A second polymorph of (2<i>E</i>)-1-(4-fluorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Veena, K.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1965 - o1966
• a: 12.425 ± 0.0002 Å
• b: 8.628 ± 0.0001 Å
• c: 14.9038 ± 0.0002 Å
• α: 90°
• β: 98.3217 ± 0.0012°
• γ: 90°
• Cell volume: 1580.91 ± 0.04 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0535
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes