Information card for entry 2239292

Structure parameters

• Chemical name: 3-[(<i>E</i>)-2-(2-Methoxyphenyl)vinyl]-5,5-dimethylcyclohex-2-enone
• Formula: C17 H20 O2
• Calculated formula: C17 H20 O2
• SMILES: COc1ccccc1/C=C/C1=CC(=O)CC(C1)(C)C
• Title of publication: 3-[(<i>E</i>)-2-(2-Methoxyphenyl)vinyl]-5,5-dimethylcyclohex-2-enone
• Authors of publication: Fatima, Zeenat; Senthilkumar, Govindaraj; Vadivel, A.; Manikandan, Haridoss; Velmurugan, Devadasan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o509
• a: 7.208 ± 0.004 Å
• b: 13.824 ± 0.007 Å
• c: 15.022 ± 0.008 Å
• α: 90°
• β: 92.13 ± 0.02°
• γ: 90°
• Cell volume: 1495.8 ± 1.4 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: 0.1355
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2549
• Weighted residual factors for all reflections included in the refinement: 0.2825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes