Information card for entry 1501967

Structure parameters

• Formula: C26 H27 N O2
• Calculated formula: C26 H28 N O2
• SMILES: [O-]C(=O)C1=CC[C@H]([C@H]1c1ccccc1)c1ccccc1.[NH3+][C@@H](c1ccccc1)C
• Title of publication: NHC-catalyzed/titanium(IV)-mediated highly diastereo- and enantioselective dimerization of enals.
• Authors of publication: Cohen, Daniel T.; Cardinal-David, Benoit; Roberts, John M.; Sarjeant, Amy A.; Scheidt, Karl A.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1068 - 1071
• a: 13.1938 ± 0.0007 Å
• b: 6.3948 ± 0.0003 Å
• c: 13.5567 ± 0.0007 Å
• α: 90°
• β: 110.214 ± 0.004°
• γ: 90°
• Cell volume: 1073.35 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No