Information card for entry 4038099

Structure parameters

• Formula: C4 H7 N O2 S
• Calculated formula: C4 H7 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: 9.7717 ± 0.0016 Å
• b: 8.6052 ± 0.0011 Å
• c: 6.3132 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 530.86 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No