Information card for entry 2218566

Structure parameters

• Chemical name: 3-Methyl-5-(4-methylphenyl)cyclohex-2-enone
• Formula: C14 H16 O
• Calculated formula: C14 H16 O
• Title of publication: 3-Methyl-5-(4-methylphenyl)cyclohex-2-enone
• Authors of publication: Mohan, R. T. Sabapathy; Kamatchi, S.; Subramanyam, M.; Thiruvalluvar, A.; Linden, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o1066
• a: 5.2623 ± 0.0003 Å
• b: 11.1583 ± 0.0007 Å
• c: 19.3341 ± 0.0011 Å
• α: 90°
• β: 94.994 ± 0.004°
• γ: 90°
• Cell volume: 1130.96 ± 0.12 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 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: 0.1157
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1815
• Weighted residual factors for all reflections included in the refinement: 0.2305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes