Information card for entry 4036721

Structure parameters

• Formula: C42 H50 N4 O6
• Calculated formula: C42 H50 N4 O6
• SMILES: [C@H]12CCCC[C@@H]1NC(=O)[C@@H](c1ccccc1)N[C@@H](c1c(cccc1)O)[C@H](c1c(cccc1)O)N[C@H](c1ccccc1)C(=O)N2.CC(=O)C.CC(=O)C
• Title of publication: Discrimination of Enantiomers of Dipeptide Derivatives with Two Chiral Centers by Tetraaza Macrocyclic Chiral Solvating Agents Using ¹H NMR Spectroscopy.
• Authors of publication: Fang, Lixia; Lv, Caixia; Wang, Guo; Feng, Lei; Stavropoulos, Pericles; Gao, Guangpeng; Ai, Lin; Zhang, Jiaxin
• Journal of publication: Organic chemistry frontiers : an international journal of organic chemistry
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1716 - 1724
• a: 9.0188 ± 0.0008 Å
• b: 21.1444 ± 0.0019 Å
• c: 10.7833 ± 0.0009 Å
• α: 90°
• β: 111.097 ± 0.002°
• γ: 90°
• Cell volume: 1918.5 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No