Information card for entry 2219929

Structure parameters

• Common name: chalcone
• Chemical name: (E)-3-(4-Fluorophenyl)-1-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Formula: C16 H13 F O S
• Calculated formula: C16 H13 F O S
• SMILES: S(C)c1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1
• Title of publication: (<i>E</i>)-3-(4-Fluorophenyl)-1-[4-(methylsulfanyl)phenyl]prop-2-en-1-one
• Authors of publication: Anuradha, N.; Thiruvalluvar, A.; Mahalinga, M.; Butcher, R. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2118 - o2119
• a: 29.7846 ± 0.0009 Å
• b: 5.707 ± 0.0003 Å
• c: 7.7071 ± 0.0004 Å
• α: 90°
• β: 90.781 ± 0.003°
• γ: 90°
• Cell volume: 1309.94 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes