Information card for entry 7213349

Structure parameters

• Formula: C21 H27 N O3
• Calculated formula: C21 H27 N O3
• SMILES: N1([C@H](COC(=O)[C@H]1C)c1ccccc1)[C@H](CC(C)(C)C)c1occc1
• Title of publication: Chirally templated boronic acid Mannich reaction in the synthesis of optically active α-amino acids
• Authors of publication: Currie, Gordon S.; Drew, Michael G. B.; Harwood, Laurence M.; Hughes, David J.; Luke, Richard W. A.; Vickers, Richard J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2982
• a: 16.12 ± 0.009 Å
• b: 11.511 ± 0.009 Å
• c: 11.189 ± 0.008 Å
• α: 90°
• β: 96.329 ± 0.01°
• γ: 90°
• Cell volume: 2064 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No