Information card for entry 4038101

Structure parameters

• Formula: C4 H9 N O2 S
• Calculated formula: C4 H9 N O2 S
• SMILES: C1CCN1S(=O)(=O)C
• Title of publication: Twisting and turning the sulfonamide bond: synthetic, quantum chemical and crystallographic study.
• Authors of publication: Blahun, Oleksandr P.; Rozhenko, Alexander B.; Rusanov, Eduard; Zhersh, Serhii; Tolmachev, Andrey A.; Volochnyuk, Dmitriy M.; Grygorenko, Oleksandr O.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.4761 ± 0.0002 Å
• b: 8.8259 ± 0.0003 Å
• c: 6.3408 ± 0.0002 Å
• α: 90°
• β: 101.156 ± 0.002°
• γ: 90°
• Cell volume: 300.67 ± 0.018 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No