Information card for entry 2240313

Structure parameters

• Chemical name: 5-(4-Benzyloxyphenyl)-3-(4-methoxyphenyl)-6-methylcyclohex-2-en-1-one
• Formula: C27 H26 O3
• Calculated formula: C27 H26 O3
• SMILES: O=C1C=C(C[C@@H](c2ccc(OCc3ccccc3)cc2)[C@@H]1C)c1ccc(OC)cc1.O=C1C=C(C[C@H](c2ccc(OCc3ccccc3)cc2)[C@H]1C)c1ccc(OC)cc1
• Title of publication: Crystal structure of 5-(4-benzyloxyphenyl)-3-(4-methoxyphenyl)-6-methylcyclohex-2-en-1-one
• Authors of publication: Sathya, S.; Reuben Jonathan, D.; Sidharthan, J.; Vasanthi, R.; Usha, G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 16 - 18
• a: 20.5663 ± 0.0012 Å
• b: 15.2878 ± 0.0009 Å
• c: 14.5689 ± 0.0008 Å
• α: 90°
• β: 107.938 ± 0.004°
• γ: 90°
• Cell volume: 4358 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1517
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes