Information card for entry 4104551

Structure parameters

• Formula: C26 H41 F3 N2 O5 S
• Calculated formula: C26 H41 F3 N2 O5 S
• SMILES: c1n2c(OC[C@@]32[C@@H](CC[C@H](C3)C)C(C)C)c2[n+]1[C@]1(CO2)[C@@H](CC[C@H](C1)C)C(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: IBiox[(-)-menthyl]: A Sterically Demanding Chiral NHC Ligand
• Authors of publication: Sebastian Würtz; Claudia Lohre; Roland Fröhlich; Klaus Bergander; Frank Glorius
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 8344 - 8345
• a: 10.6231 ± 0.0003 Å
• b: 14.0223 ± 0.0005 Å
• c: 19.2344 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2865.16 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0704
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No