Information card for entry 7151063

Structure parameters

• Chemical name: t-Butyl [3-hydroxy-3-(p-tolyl)-1-phenylpropyl)carbamate
• Formula: C21 H27 N O3
• Calculated formula: C21 H27 N O3
• SMILES: O[C@H](c1ccc(C)cc1)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1.O[C@@H](c1ccc(C)cc1)C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1
• Title of publication: An enantioselective Brønsted acid catalyzed enamine Mannich reaction.
• Authors of publication: Tillman, A. Louise; Dixon, Darren J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 606 - 609
• a: 19.5903 ± 0.0005 Å
• b: 16.057 ± 0.0002 Å
• c: 6.075 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1910.96 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No