Information card for entry 2200647

Structure parameters

• Common name: Cinnamonylaceton
• Chemical name: 6-phenyl-hex-5-ene-2,3-dione
• Formula: C12 H12 O2
• Calculated formula: C12 H12 O2
• SMILES: OC(=C\C(=O)C)/C=C/c1ccccc1
• Title of publication: Orthorhombic form of 6-phenylhex-5-ene-2,4-dione
• Authors of publication: Arrieta, Antonio F.; Arvid Mostad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1198 - o1199
• a: 8.9118 ± 0.0018 Å
• b: 9.4953 ± 0.0019 Å
• c: 23.628 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1999.4 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes