Information card for entry 7157811

Structure parameters

• Chemical name: 3-Toluenesulfonamide
• Formula: C7 H9 N O2 S
• Calculated formula: C7 H9 N O2 S
• SMILES: S(=O)(=O)(N)c1cc(ccc1)C
• 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: 6.9213 ± 0.0002 Å
• b: 14.3941 ± 0.0004 Å
• c: 15.9579 ± 0.0005 Å
• α: 90°
• β: 90.6969 ± 0.0014°
• γ: 90°
• Cell volume: 1589.7 ± 0.08 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No