Information card for entry 7105402

Structure parameters

• Formula: C21 H27 N O3
• Calculated formula: C21 H27 N O3
• SMILES: C(N(C(C)(C)C)=O)[C@H]([C@@H](c1ccc(cc1)OC)OC)c1ccccc1.C(N(C(C)(C)C)=O)[C@@H]([C@H](c1ccc(cc1)OC)OC)c1ccccc1
• Title of publication: N-Trimethylsilyloxyenamines as new aldehyde enolate synthons: general, efficient and diastereoselective aldol reaction with ketals and acetals
• Authors of publication: Sonawane, Manoj R.; Císařová, Ivana; Lyapkalo, Ilya M.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 15
• Pages of publication: 2656 - 2658
• a: 16.1659 ± 0.0005 Å
• b: 5.6972 ± 0.0002 Å
• c: 20.6824 ± 0.0005 Å
• α: 90°
• β: 90.5706 ± 0.0018°
• γ: 90°
• Cell volume: 1904.76 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No