Information card for entry 2216627

Structure parameters

• Common name: Chalcone
• Chemical name: (2E)-3-(4-Fluorophenyl)-1-(thien-2-yl)prop-2-en-1-one
• Formula: C13 H9 F O S
• Calculated formula: C13 H9 F O S
• SMILES: s1c(C(=O)/C=C/c2ccc(F)cc2)ccc1
• Title of publication: (2<i>E</i>)-3-(4-Fluorophenyl)-1-(thien-2-yl)prop-2-en-1-one
• Authors of publication: A. Thiruvalluvar; M. Subramanyam; R. J. Butcher; A. V. Adhikari; S. Wagle
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4536 - o4536
• a: 12.901 ± 0.0004 Å
• b: 5.8279 ± 0.0001 Å
• c: 14.5705 ± 0.0005 Å
• α: 90°
• β: 94.505 ± 0.003°
• γ: 90°
• Cell volume: 1092.11 ± 0.05 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes