Information card for entry 2201308

Structure parameters

• Chemical name: 2-Propyl mesityl sulfone
• Formula: C12 H18 O2 S
• Calculated formula: C12 H18 O2 S
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)C(C)C
• Title of publication: 2-Propyl mesityl sulfone
• Authors of publication: Meyers, Cal Y.; Roper, William; Klavetter, Floyd; Horii, T.; Sandrock, Paul B.; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1166 - o1168
• a: 18.728 ± 0.002 Å
• b: 17.031 ± 0.0016 Å
• c: 7.758 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2474.5 ± 1 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.078
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes