Information card for entry 4130476

Structure parameters

• Formula: C24 H28 N2 O4 S
• Calculated formula: C24 H28 N2 O4 S
• SMILES: S(NCc1c(c2c3ccccc3ccc2C=O)c(ncc1OCOC)C)(=O)C(C)(C)C
• Title of publication: Enzyme-Inspired Axially Chiral Pyridoxamines Armed with a Cooperative Lateral Amine Chain for Enantioselective Biomimetic Transamination.
• Authors of publication: Liu, Yong Ethan; Lu, Zhaole; Li, Bo; Tian, Jiaxin; Liu, Feng; Zhao, Junyu; Hou, Chengkang; Li, Yingkun; Niu, Lili; Zhao, Baoguo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 34
• Pages of publication: 10730 - 10733
• a: 13.7509 ± 0.0013 Å
• b: 13.7509 ± 0.0013 Å
• c: 10.8608 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1778.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No