Information card for entry 2200515

Structure parameters

• Chemical name: α-chloroisopropyl mesityl sulfone
• Formula: C12 H17 Cl O2 S
• Calculated formula: C12 H17 Cl0.998 O2 S
• SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)C(C)(C)Cl
• Title of publication: 2-Chloro-2-propyl mesityl sulfone
• Authors of publication: Meyers, Cal Y.; Hua, Duy H.; Hou, Yuqing; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o587 - o589
• a: 9.237 ± 0.002 Å
• b: 9.4592 ± 0.0013 Å
• c: 8.2079 ± 0.0006 Å
• α: 99.333 ± 0.009°
• β: 93.671 ± 0.011°
• γ: 66.342 ± 0.014°
• Cell volume: 648.19 ± 0.19 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes