Information card for entry 2219481

Structure parameters

• Common name: 1-(Ptol)-3-(5-methylfurfuryl)-2-propenyl-1-ketone
• Chemical name: 3-(5-Methyl-2-furyl)-1-(<i>p</i>-tolyl)-2-propen-1-one
• Formula: C15 H14 O2
• Calculated formula: C15 H14 O2
• SMILES: o1c(C)ccc1/C=C/C(=O)c1ccc(cc1)C
• Title of publication: 3-(5-Methyl-2-furyl)-1-(<i>p</i>-tolyl)-2-propen-1-one
• Authors of publication: Guo, Huan-Mei; Wang, Xian-Bing; Jian, Fang-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1951
• a: 8.0394 ± 0.0008 Å
• b: 17.0278 ± 0.0017 Å
• c: 10.655 ± 0.0008 Å
• α: 90°
• β: 121.347 ± 0.006°
• γ: 90°
• Cell volume: 1245.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes