Information card for entry 4021914

Structure parameters

• Common name: Paquette 1402
• Formula: C7 H11 N O3 S
• Calculated formula: C7 H11 N O3 S
• SMILES: [C@H]12C[C@H]3[C@@H](CN(CC1)S2(=O)=O)O3.[C@@H]12C[C@@H]3[C@H](CN(CC1)S2(=O)=O)O3
• Title of publication: Synthesis and Selected Reactions of a Bicyclic Sultam Having Sulfur at the Apex Position
• Authors of publication: Adam J. Preston; Judith C. Gallucci; Leo A. Paquette
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6573 - 6578
• a: 7.172 ± 0.002 Å
• b: 10.348 ± 0.003 Å
• c: 11.029 ± 0.003 Å
• α: 90°
• β: 104.856 ± 0.011°
• γ: 90°
• Cell volume: 791.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No