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Information card for entry 4036930
Preview
Coordinates | 4036930.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | H2N-Trp-Trp-(Leu-Leu-Ac5)2-OMe.AcOEt |
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Formula | C63 H94 N10 O11 |
Calculated formula | C63 H94 N10 O11 |
SMILES | C(=O)(C)OCC.N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC1(C(=O)N[C@H](C(=O)N[C@H](C(=O)NC2(C(=O)OC)CCCC2)CC(C)C)CC(C)C)CCCC1)CC(C)C)CC(C)C)Cc1c[nH]c2ccccc12)Cc1c[nH]c2ccccc12 |
Title of publication | Helical-Peptide-Catalyzed Enantioselective Michael Addition Reactions and Their Mechanistic Insights. |
Authors of publication | Ueda, Atsushi; Umeno, Tomohiro; Doi, Mitsunobu; Akagawa, Kengo; Kudo, Kazuaki; Tanaka, Masakazu |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2016 |
Journal volume | 81 |
Journal issue | 15 |
Pages of publication | 6343 - 6356 |
a | 10.211 ± 0.0018 Å |
b | 24.559 ± 0.004 Å |
c | 25.563 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6410 ± 2 Å3 |
Cell temperature | 93 K |
Ambient diffraction temperature | 93 K |
Number of distinct elements | 4 |
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 | 0.0894 |
Residual factor for significantly intense reflections | 0.0737 |
Weighted residual factors for significantly intense reflections | 0.1602 |
Weighted residual factors for all reflections included in the refinement | 0.1696 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4036930.html
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Users of the data should acknowledge the original authors of the
structural data.