Information card for entry 1558266

Structure parameters

• Common name: 3-Benzoyl-6-phenylhex-5-ene-2,4-dione
• Formula: C19 H16 O3
• Calculated formula: C19 H16 O3
• SMILES: OC(=C(\C(=O)c1ccccc1)C(=O)C)\C=C\c1ccccc1
• Title of publication: A Structural Study of the beta,beta'-Triketone 3-Benzoyl-6-phenylhex-5-ene-2,4-dione
• Authors of publication: Arrieta, Antonio F.; Haglund, Kjersti Ann; Mostad, Arvid
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1995
• Journal volume: 49
• Pages of publication: 918 - 921
• a: 5.627 ± 0.001 Å
• b: 34.136 ± 0.007 Å
• c: 7.999 ± 0.001 Å
• α: 90°
• β: 104.01 ± 0.01°
• γ: 90°
• Cell volume: 1490.8 ± 0.5 ų
• Ambient diffraction temperature: 121 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 significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 2.12
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No