Information card for entry 2231422

Structure parameters

• Chemical name: (<i>E</i>)-3-Hydroxy-5,5-dimethyl-2-(3-phenylprop-2-en-1-yl)cyclohex-2-en-1-one
• Formula: C17 H20 O2
• Calculated formula: C17 H20 O2
• SMILES: O=C1CC(CC(=C1C/C=C/c1ccccc1)O)(C)C
• Title of publication: (<i>E</i>)-3-Hydroxy-5,5-dimethyl-2-(3-phenylprop-2-en-1-yl)cyclohex-2-en-1-one
• Authors of publication: Zonouzi, Afsaneh; Izakiana, Zakieh; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2337
• a: 5.648 ± 0.0002 Å
• b: 10.9077 ± 0.0005 Å
• c: 12.4762 ± 0.0008 Å
• α: 70.999 ± 0.005°
• β: 89.533 ± 0.004°
• γ: 75.783 ± 0.004°
• Cell volume: 702.31 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes