Information card for entry 7157812

Structure parameters

• Chemical name: 1,2-Bis(methanesulfonyl)benzene
• Formula: C8 H10 O4 S2
• Calculated formula: C8 H10 O4 S2
• Title of publication: <i>meta</i>-Non-flat substituents: a novel molecular design to improve aqueous solubility in small molecule drug discovery.
• Authors of publication: Ichikawa, Yuki; Hiramatsu, Michiaki; Mita, Yusuke; Makishima, Makoto; Matsumoto, Yotaro; Masumoto, Yui; Muranaka, Atsuya; Uchiyama, Masanobu; Hashimoto, Yuichi; Ishikawa, Minoru
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 446 - 456
• a: 10.1116 ± 0.0002 Å
• b: 12.9234 ± 0.0003 Å
• c: 7.4954 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 979.47 ± 0.03 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No