Information card for entry 1555640

Structure parameters

• Formula: C22 H29 N2 O4.5 S
• Calculated formula: C22 H29 N2 O4.5 S
• SMILES: S(N[C@H]1c2c(ncc(OCc3ccccc3)c2C(=O)OCC)CC1)(=O)C(C)(C)C.O
• Title of publication: Asymmetric Transamination of α-Keto Acids Catalyzed by Chiral Pyridoxamines.
• Authors of publication: Lan, Xiaoyu; Tao, Chuangan; Liu, Xuliang; Zhang, Aina; Zhao, Baoguo
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 3658 - 3661
• a: 8.0776 ± 0.0015 Å
• b: 24.432 ± 0.005 Å
• c: 11.904 ± 0.002 Å
• α: 90°
• β: 108.916 ± 0.004°
• γ: 90°
• Cell volume: 2222.4 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0772
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1828
• Weighted residual factors for all reflections included in the refinement: 0.1903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No