Information card for entry 2016292

Structure parameters

• Chemical name: (2E)-3-(2-fluoro-4-phenoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• Formula: C21 H14 F2 O2
• Calculated formula: C21 H14 F2 O2
• SMILES: Fc1c(Oc2ccccc2)cc(/C=C/C(=O)c2ccc(F)cc2)cc1
• Title of publication: A series of substituted (2<i>E</i>)-3-(2-fluoro-4-phenoxyphenyl)-1-phenylprop-2-en-1-ones
• Authors of publication: Chopra, Deepak; Mohan, T. P.; Vishalakshi, B.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o704 - o710
• a: 8.164 ± 0.005 Å
• b: 10.036 ± 0.006 Å
• c: 11.136 ± 0.007 Å
• α: 97.362 ± 0.01°
• β: 101.898 ± 0.009°
• γ: 108.731 ± 0.009°
• Cell volume: 826.7 ± 0.9 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0696
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes