Information card for entry 2009336

Structure parameters

• Chemical name: 4-Phenyl-but-3-en-2-one
• Formula: C10 H10 O
• Calculated formula: C10 H10 O
• SMILES: C(=C\C(=O)C)/c1ccccc1
• Title of publication: 4-Phenylbut-3-en-2-one (benzalacetone)
• Authors of publication: Degen, Alexander; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: IUC9900170
• a: 8.856 ± 0.001 Å
• b: 9.349 ± 0.001 Å
• c: 19.778 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1637.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0496
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes