Information card for entry 2006570

Structure parameters

• Chemical name: 1-(3',4'-Dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enone
• Formula: C18 H18 O3
• Calculated formula: C18 H18 O3
• SMILES: O(c1cc(ccc1OC)C(=O)/C=C/c1cc(ccc1)C)C
• Title of publication: 1-(3,4-Dimethoxyphenyl)-3-(3-methylphenyl)prop-2-en-1-one
• Authors of publication: Sharma, Nawal K.; Kumar, Rajesh; Parmar, Virinder S.; Errington, William
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 10
• Pages of publication: 1438 - 1440
• a: 9.1496 ± 0.0008 Å
• b: 8.5119 ± 0.0006 Å
• c: 19.9057 ± 0.0017 Å
• α: 90°
• β: 98.99 ± 0.002°
• γ: 90°
• Cell volume: 1531.2 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 3
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections: 0.1283
• Weighted residual factors for significantly intense reflections: 0.1149
• Goodness-of-fit parameter for all reflections: 1.066
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No