Information card for entry 2210320

Structure parameters

• Chemical name: 1-(2,4-Dichloro-5-fluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Formula: C17 H13 Cl2 F O3
• Calculated formula: C17 H13 Cl2 F O3
• SMILES: O=C(/C=C/c1cc(c(cc1)OC)OC)c1c(Cl)cc(Cl)c(F)c1
• Title of publication: 1-(2,4-Dichloro-5-fluorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• Authors of publication: Yathirajan, H. S.; Sarojini, B. K.; Narayana, B.; Bindya, S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3631 - o3632
• a: 6.8572 ± 0.0005 Å
• b: 16.7211 ± 0.0011 Å
• c: 13.9299 ± 0.0012 Å
• α: 90°
• β: 98.173 ± 0.006°
• γ: 90°
• Cell volume: 1581 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes