Information card for entry 4036722

Structure parameters

• Formula: C36 H36 Cl2 N4 O4
• Calculated formula: C36 H36 Cl2 N4 O4
• 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: 37.839 ± 0.004 Å
• b: 25.19 ± 0.002 Å
• c: 13.63 ± 0.0014 Å
• α: 90°
• β: 101.307 ± 0.002°
• γ: 90°
• Cell volume: 12739 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No