Information card for entry 2200296

Structure parameters

• Formula: C17 H22 O3 S
• Calculated formula: C17 H22 O3 S
• SMILES: S(=O)(=O)(CCC1=C(C)CC(C)(C)CC1=O)c1ccccc1
• Title of publication: 3,5,5-Trimethyl-2-[2-(phenylsulfonyl)ethyl]-2-cyclohexen-1-one
• Authors of publication: Ward, A. David; Ward, Virginia R.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: o526 - o527
• a: 16.56 ± 0.005 Å
• b: 20.69 ± 0.01 Å
• c: 9.453 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3239 ± 2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No