Information card for entry 7157226

Structure parameters

• Formula: C17 H12 O5 S2
• Calculated formula: C17 H12 O5 S2
• Title of publication: Expedient synthesis of highly substituted 3,4-dihydro-1,2-oxathiine 2,2-dioxides and 1,2-oxathiine 2,2-dioxides: revisiting sulfene additions to enaminoketones.
• Authors of publication: Aiken, Stuart; Anozie, Kelechi; de Azevedo, Orlando D. C. C.; Cowen, Lewis; Edgar, Ross J. L.; Gabbutt, Christopher D.; Heron, B. Mark; Lawrence, Philippa A.; Mills, Abby J.; Rice, Craig R.; Urquhart, Mike W. J.; Zonidis, Dimitrios
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 44
• Pages of publication: 9585 - 9604
• a: 8.7498 ± 0.0005 Å
• b: 18.5113 ± 0.0011 Å
• c: 9.4511 ± 0.0006 Å
• α: 90°
• β: 99.3488 ± 0.0019°
• γ: 90°
• Cell volume: 1510.46 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No