Information card for entry 4038103

Structure parameters

• Formula: C6 H11 N O2 S
• Calculated formula: C6 H11 N O2 S
• SMILES: S1(=O)(=O)N2CCCCC2C1
• 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: 20.487 ± 0.0009 Å
• b: 7.8317 ± 0.0003 Å
• c: 10.8348 ± 0.0004 Å
• α: 90°
• β: 121.185 ± 0.004°
• γ: 90°
• Cell volume: 1487.22 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No