Information card for entry 1501969

Structure parameters

• Formula: C35 H38 Cl N O2
• Calculated formula: C35 H38 Cl N O2
• SMILES: [Cl-].O(C(=O)[C@@H]1[C@@H]([NH+](Cc2ccccc2)Cc2ccccc2)C[C@H](c2ccccc2)[C@@H]1c1ccccc1)C(C)C.[Cl-].O(C(=O)[C@H]1[C@H]([NH+](Cc2ccccc2)Cc2ccccc2)C[C@@H](c2ccccc2)[C@H]1c1ccccc1)C(C)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: 10.9327 ± 0.0005 Å
• b: 19.6472 ± 0.0009 Å
• c: 27.9312 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5999.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1328
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No