Information card for entry 2211644

Structure parameters

• Common name: p'-methylchalcone
• Chemical name: 3-(4-methylphenyl)-1-phenyl-2-propenone
• Formula: C16 H14 O
• Calculated formula: C16 H14 O
• SMILES: C(=C/C(=O)c1ccccc1)\c1ccc(cc1)C
• Title of publication: 4'-Methylchalcone
• Authors of publication: Treadwell, Edward M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5899 - o5900
• a: 5.8601 ± 0.0006 Å
• b: 16.732 ± 0.002 Å
• c: 12.5363 ± 0.0016 Å
• α: 90°
• β: 93.522 ± 0.009°
• γ: 90°
• Cell volume: 1226.9 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes