Information card for entry 4034867

Structure parameters

• Formula: C38 H40 Cl2 N4 O4
• Calculated formula: C38 H40 Cl2 N4 O4
• SMILES: Clc1ccc(O)c([C@@H]2N[C@@H](C(=O)N[C@@H]3[C@@H](NC(=O)[C@H](N[C@H]2c2c(O)ccc(Cl)c2)Cc2ccccc2)CCCC3)Cc2ccccc2)c1
• 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: 15.809 ± 0.003 Å
• b: 37.886 ± 0.008 Å
• c: 26.539 ± 0.005 Å
• α: 90°
• β: 92.29 ± 0.03°
• γ: 90°
• Cell volume: 15883 ± 5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.1032
• Weighted residual factors for significantly intense reflections: 0.2902
• Weighted residual factors for all reflections included in the refinement: 0.3035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No