Information card for entry 8106878

Structure parameters

• Chemical name: butyl-2-(3,5-dimethyl-1,1-dioxido-2H-1,2,6-thiadiazin-4-yl)benzoate
• Formula: C16 H20 N2 O4 S
• Calculated formula: C16 H20 N2 O4 S
• Title of publication: Crystal structure of butyl 2-(3,5-dimethyl-1,1-dioxido-2H-1,2,6-thiadiazin-4-yl)benzoate, C16H20N2O4S
• Authors of publication: Bhatt, Nilay; Samipillai, Marivel; Bhatt, Pralav; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E.M.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 2
• Pages of publication: 373 - 374
• a: 9.229 ± 0.002 Å
• b: 16.995 ± 0.004 Å
• c: 11.084 ± 0.003 Å
• α: 90°
• β: 99.985 ± 0.011°
• γ: 90°
• Cell volume: 1712.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0425
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No