Information card for entry 7156616

Structure parameters

• Formula: C16 H11 N O3 S
• Calculated formula: C16 H11 N O3 S
• Title of publication: Synthesis of 1,2,5-oxathiazole-S-oxides by 1,3-dipolar cycloadditions of nitrile oxides to α-oxo sulfines.
• Authors of publication: McCaw, Patrick G.; Khandavilli, U. B. Rao; Lawrence, Simon E.; Maguire, Anita R.; Collins, Stuart G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 622 - 638
• a: 7.342 ± 0.002 Å
• b: 8.954 ± 0.003 Å
• c: 11.714 ± 0.003 Å
• α: 70.226 ± 0.009°
• β: 83.607 ± 0.009°
• γ: 72.23 ± 0.009°
• Cell volume: 690.1 ± 0.4 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No