Information card for entry 2203253

Structure parameters

• Chemical name: 3,5-Bis(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4H-pyran-4-one
• Formula: C35 H28 O4
• Calculated formula: C35 H28 O4
• SMILES: o1c(c(c(=O)c(c1c1ccc(cc1)C)C(=O)c1ccc(cc1)C)C(=O)c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: 3,5-Bis(4-methylbenzoyl)-2,6-bis(4-methylphenyl)-4<i>H</i>-pyran-4-one
• Authors of publication: Dinçer, Muharrem; Yıldırım, İsmail; Koca, İrfan; Özdemir, Namık
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o207 - o209
• a: 10.8893 ± 0.001 Å
• b: 10.6093 ± 0.0007 Å
• c: 23.629 ± 0.002 Å
• α: 90°
• β: 94.297 ± 0.007°
• γ: 90°
• Cell volume: 2722.1 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes