Information card for entry 4038104

Structure parameters

• Formula: C5 H9 N O2 S
• Calculated formula: C5 H9 N O2 S
• SMILES: C1C2CN(CC2)S1(=O)=O
• 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: 8.0536 ± 0.0003 Å
• b: 6.891 ± 0.0003 Å
• c: 11.5341 ± 0.0004 Å
• α: 90°
• β: 98.817 ± 0.002°
• γ: 90°
• Cell volume: 632.55 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.0512
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No