Information card for entry 7132586

Structure parameters

• Chemical name: 4-(3-(ammonio(phenyl)methyl)cyclohexyl)morpholin-4-ium bis-(4-methylphenylsulfonate)
• Formula: C31 H42 N2 O7 S2
• Calculated formula: C31 H42 N2 O7 S2
• SMILES: S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O1CC[NH+]([C@H]2C[C@H]([C@@H]([NH3+])c3ccccc3)CCC2)CC1
• Title of publication: Iridium-catalysed hydroamination of internal homoallylic amines.
• Authors of publication: Ho, An T.; Vanable, Evan P.; Miguel, Chelsea San; Hull, Kami L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 12
• Pages of publication: 1615 - 1618
• a: 11.1123 ± 0.0004 Å
• b: 11.2096 ± 0.0004 Å
• c: 24.9678 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3110.1 ± 0.19 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• 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: 0.0292
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No