Information card for entry 4026227

Structure parameters

• Formula: C20 H21 N O6 S
• Calculated formula: C19 H25 N O7 S
• SMILES: S1(=O)(=O)C[C@@H]2N(C[C@H](OC(=O)C)[C@@H](OCc3ccccc3)[C@@H]2OC(=O)C)CC1
• Title of publication: A General Route to Mono- and Disubstituted Divinyl Sulfones: Acyclic Michael Acceptors for the Synthesis of Polyfunctionalized Cyclic Sulfones
• Authors of publication: Tarun Kumar Pal; Santu Dey; Tanmaya Pathak
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 3034 - 3041
• a: 8.304 Å
• b: 8.832 Å
• c: 27.774 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.97 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1438
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No