Information card for entry 2200514

Structure parameters

• Chemical name: α-bromoisopropyl phenyl sulfone
• Formula: C9 H11 Br O2 S
• Calculated formula: C9 H11 Br O2 S
• SMILES: BrC(S(=O)(=O)c1ccccc1)(C)C
• Title of publication: 2-Bromo-2-propyl phenyl sulfone
• Authors of publication: Robinson, Paul D.; Parady, Thomas E.; Hou, Yuqing; Meyers, Cal Y.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: o584 - o586
• a: 21.134 ± 0.002 Å
• b: 6.2537 ± 0.0011 Å
• c: 7.979 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1054.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes