Information card for entry 4020597

Structure parameters

• Formula: C17 H21 N O5 S
• Calculated formula: C17 H21 N O5 S
• SMILES: S(=O)([C@@]12C(=O)O[C@H]([C@@H]1ON1CCC[C@H]21)OCC)c1ccc(cc1)C
• Title of publication: The Role of the Sulfinyl Group on the Course of the Reactions of 3-p-Tolylsulfinylfuran-2(5H)-ones with Nitrones. Synthetic Uses of Cycloreversion Processes
• Authors of publication: José L. García Ruano; Alberto Fraile; Ana M. Martín Castro; M. Rosario Martín
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 8825 - 8834
• a: 8.044 ± 0.002 Å
• b: 8.412 ± 0.002 Å
• c: 13.015 ± 0.003 Å
• α: 90°
• β: 92.62 ± 0.03°
• γ: 90°
• Cell volume: 879.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1142
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No