Information card for entry 4022418

Structure parameters

• Formula: C9 H10 F3 N O5 S
• Calculated formula: C9 H10 F3 N O5 S
• SMILES: c1(ccc(C)o1)N(CCC(=O)O)S(=O)(=O)C(F)(F)F
• Title of publication: Triflic Anhydride Mediated Cyclization of 5-Hydroxy-Substituted Pyrrolidinones for the Preparation of α-Trifluoromethylsulfonamido Furans
• Authors of publication: Albert Padwa; Paitoon Rashatasakhon; Mickea Rose
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 5139 - 5146
• a: 11.4252 ± 0.0004 Å
• b: 5.7427 ± 0.0002 Å
• c: 19.619 ± 0.0006 Å
• α: 90°
• β: 102.649 ± 0.002°
• γ: 90°
• Cell volume: 1255.99 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.176
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No