Information card for entry 1514717

Structure parameters

• Formula: C15 H17 F3 N2 O4 S
• Calculated formula: C15 H17 F3 N2 O4 S
• SMILES: c1(n(cc[n+]1C)C)C(=O)CCc1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: N-Heterocyclic carbene (NHC) catalyzed chemoselective acylation of alcohols in the presence of amines with various acylating reagents
• Authors of publication: Samanta, Ramesh C.; De Sarkar, Suman; Fröhlich, Roland; Grimme, Stefan; Studer, Armido
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 2177
• a: 9.6013 ± 0.0001 Å
• b: 7.0186 ± 0.0001 Å
• c: 25.4572 ± 0.0004 Å
• α: 90°
• β: 92.806 ± 0.001°
• γ: 90°
• Cell volume: 1713.44 ± 0.04 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No