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Information card for entry 4034866
Preview
Coordinates | 4034866.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H43 Cl3 N4 O4 |
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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 <sup>1</sup>H 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 Å3 |
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 |
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