Information card for entry 7153837

Structure parameters

• Formula: C18 H25 N O4
• Calculated formula: C18 H25 N O4
• SMILES: O1CCC([C@@H](NC(=O)c2ccccc2)C(=O)OC(C)(C)C)CC1
• Title of publication: Organocatalytic synthesis of optically active β-branched α-amino esters via asymmetric biomimetic transamination.
• Authors of publication: Su, Cunxiang; Xie, Ying; Pan, Hongjie; Liu, Mao; Tian, Hua; Shi, Yian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 31
• Pages of publication: 5856 - 5860
• a: 5.5701 ± 0.0004 Å
• b: 9.012 ± 0.0006 Å
• c: 33.683 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1690.81 ± 0.19 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No