Information card for entry 2208250

Structure parameters

• Chemical name: 3-(1,3-Benzodioxol-5-yl)-1-(4-methoxyphenyl)prop-2-enone
• Formula: C17 H14 O4
• Calculated formula: C17 H14 O4
• SMILES: O=C(c1ccc(OC)cc1)/C=C/c1ccc2OCOc2c1
• Title of publication: 3-(1,3-Benzodioxol-5-yl)-1-(4-methoxyphenyl)prop-2-enone
• Authors of publication: Vencato, Ivo; Andrade, Carlos K. Z.; Silva, Wender A.; Lariucci, Carlito
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o1033 - o1035
• a: 6.0987 ± 0.0009 Å
• b: 7.463 ± 0.001 Å
• c: 14.932 ± 0.001 Å
• α: 84.18 ± 0.01°
• β: 89.65 ± 0.01°
• γ: 79.9 ± 0.01°
• Cell volume: 665.6 ± 0.14 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.064
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes