Information card for entry 2240475

Structure parameters

• Chemical name: 7-[(2<i>E</i>)-2-Benzylidene-3-oxobutoxy]-4-methyl-2<i>H</i>-chromen-2-one
• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: C(/C(=C\c1ccccc1)C(=O)C)Oc1cc2c(c(cc(=O)o2)C)cc1
• Title of publication: Crystal structure of 7-[(2<i>E</i>)-2-benzylidene-3-oxobutoxy]-4-methyl-2<i>H</i>-chromen-2-one
• Authors of publication: Caracelli, Ignez; Zukerman-Schpector, Julio; Moran, Paulo J. S.; de Paula, Bruno R. S.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: o222 - o223
• a: 9.7755 ± 0.0008 Å
• b: 12.3986 ± 0.001 Å
• c: 14.1827 ± 0.0011 Å
• α: 86.293 ± 0.003°
• β: 84.328 ± 0.002°
• γ: 86.816 ± 0.002°
• Cell volume: 1704.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes