Information card for entry 4036723

Structure parameters

• Formula: C37 H36 Br2 Cl3 D N4 O4
• Calculated formula: C37 H36 Br2 Cl3 D N4 O4
• SMILES: Brc1cc([C@H]2[C@H](c3cc(Br)ccc3O)N[C@H](c3ccccc3)C(=O)N[C@H]3CCCC[C@@H]3NC(=O)[C@@H](c3ccccc3)N2)c(cc1)O.C([2H])(Cl)(Cl)Cl
• 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: 13.811 ± 0.003 Å
• b: 13.811 ± 0.003 Å
• c: 20.076 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3829.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0397
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No