Information card for entry 4034866

Structure parameters

• Formula: C39 H43 Cl3 N4 O4
• Calculated formula: C39 H43 Cl3 N4 O4
• SMILES: [C@H]12CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)N[C@@H](c1ccccc1O)[C@H](c1ccccc1O)N[C@H](Cc1ccccc1)C(=O)N2.C(Cl)(Cl)Cl
• Title of publication: Synthesis of Tripeptide Derivatives with Three Stereogenic Centers and Chiral Recognition Probed by Tetraaza Macrocyclic Chiral Solvating Agents Derived from d-Phenylalanine and (1 S,2 S)-(+)-1,2-Diaminocyclohexane via ¹H NMR Spectroscopy.
• Authors of publication: Feng, Lei; Gao, Guangpeng; Zhao, Hongmei; Zheng, Li; Wang, Yu; Stavropoulos, Pericles; Ai, Lin; Zhang, Jiaxin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13874 - 13887
• a: 8.5148 ± 0.0009 Å
• b: 20.027 ± 0.002 Å
• c: 21.654 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3692.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No