Information card for entry 2200339

Structure parameters

• Chemical name: α-bromoisopropyl mesityl sulfone
• Formula: C12 H17 Br O2 S
• Calculated formula: C12.002 H17.006 Br0.983 O2 S
• SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)C(Br)(C)C
• Title of publication: 2-Bromo-2-propyl mesityl sulfone
• Authors of publication: Chan-Yu-King, Roch; Hou, Yuqing; Sandrock, Paul; Meyers, Cal Y.; Robinson, Paul D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o449 - o450
• a: 9.2865 ± 0.0016 Å
• b: 9.6572 ± 0.0018 Å
• c: 8.2077 ± 0.0018 Å
• α: 98.813 ± 0.018°
• β: 92.841 ± 0.017°
• γ: 65.794 ± 0.012°
• Cell volume: 663.4 ± 0.2 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: 0.13
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections included in the refinement: 0.169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes