Information card for entry 1501968

Structure parameters

• Formula: C25 H27 N O2
• Calculated formula: C25 H27 N O2
• SMILES: O=C([O-])[C@H]1[C@H](c2ccccc2)[C@H](c2ccccc2)CC1.[NH3+]Cc1ccccc1.O=C([O-])[C@@H]1[C@@H](c2ccccc2)[C@@H](c2ccccc2)CC1.[NH3+]Cc1ccccc1
• 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: 28.765 ± 0.006 Å
• b: 6.134 ± 0.0012 Å
• c: 25.888 ± 0.005 Å
• α: 90°
• β: 116.08 ± 0.03°
• γ: 90°
• Cell volume: 4102.7 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0798
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.69996 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No