Information card for entry 2240643

Structure parameters

• Chemical name: 5-(4-Methylphenyl)-3-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
• Formula: C22 H22 O
• Calculated formula: C22 H22 O
• SMILES: O=C1C=C(CC(C1)c1ccc(cc1)C)/C=C/c1ccc(cc1)C
• Title of publication: Crystal structure of 5-(4-methylphenyl)-3-[(<i>E</i>)-2-(4-methylphenyl)ethenyl]cyclohex-2-en-1-one
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Abdelhamid, Antar A.; Albayati, Mustafa R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o372 - o373
• a: 4.9614 ± 0.0001 Å
• b: 30.7302 ± 0.0006 Å
• c: 11.0726 ± 0.0002 Å
• α: 90°
• β: 93.268 ± 0.001°
• γ: 90°
• Cell volume: 1685.44 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes