Information card for entry 1514716

Structure parameters

• Formula: C13 H13 F3 N2 O4 S
• Calculated formula: C13 H13 F3 N2 O4 S
• SMILES: n1(c([n+](cc1)C)C(=O)c1ccccc1)C.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: 6.2339 ± 0.0001 Å
• b: 8.9683 ± 0.0002 Å
• c: 14.0067 ± 0.0003 Å
• α: 81.624 ± 0.002°
• β: 89.228 ± 0.002°
• γ: 75.671 ± 0.001°
• Cell volume: 750.42 ± 0.03 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No