Information card for entry 2219326

Structure parameters

• Common name: 3,4-dimethyl-tosyl-cyclohexadiene
• Chemical name: 1-[(4,5-Dimethylcyclohexa-1,4-dien-1-yl)sulfonyl]-4-methylbenzene
• Formula: C15 H18 O2 S
• Calculated formula: C15 H18 O2 S
• SMILES: S(=O)(=O)(C1=CCC(=C(C1)C)C)c1ccc(cc1)C
• Title of publication: 1-[(4,5-Dimethylcyclohexa-1,4-dien-1-yl)sulfonyl]-4-methylbenzene
• Authors of publication: Gray, Ryan H.; Fronczek, Frank R.; Vicente, M. Graça H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1669
• a: 14.1607 ± 0.001 Å
• b: 7.5766 ± 0.0005 Å
• c: 12.6923 ± 0.001 Å
• α: 90°
• β: 101.658 ± 0.005°
• γ: 90°
• Cell volume: 1333.66 ± 0.17 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• 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: 0.031
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes