Information card for entry 7131881

Structure parameters

• Formula: C9 H22 N2 O3 S
• Calculated formula: C9 H22 N2 O3 S
• SMILES: S1(=O)(=O)NCCCCCCCNCC1.O
• Title of publication: Reductive cleavage of annulated 5,6-dihydro-2<i>H</i>-1,2,4-thiadiazine-1,1-dioxides: medium sized ring azasultams.
• Authors of publication: Lysenko, Viacheslav; Nazarenko, Kostiantyn; Shishkina, Svitlana; Kostyuk, Aleksandr
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 10.7318 ± 0.0003 Å
• b: 8.4291 ± 0.0003 Å
• c: 13.9477 ± 0.0005 Å
• α: 90°
• β: 99.819 ± 0.002°
• γ: 90°
• Cell volume: 1243.22 ± 0.07 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No