Information card for entry 4038102

Structure parameters

• Formula: C6 H11 N O2 S
• Calculated formula: C6 H11 N O2 S
• 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: 6.6488 ± 0.0003 Å
• b: 9.8314 ± 0.0005 Å
• c: 11.561 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 755.71 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No