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Information card for entry 1550886
Preview
| Coordinates | 1550886.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H32 B F3 N3 O5.5 S Si |
|---|---|
| Calculated formula | C18 H32 B F3 N3 O5.5 S Si |
| SMILES | S(=O)(=O)([O-])C(F)(F)F.[Si](N1C=C(N2B1C=CC=C2)CC([NH3+])C(=O)OCC)(C)(C)C(C)(C)C.O |
| Title of publication | Synthesis and Characterization of an Unnatural Boron and Nitrogen-containing Tryptophan Analogue and its Incorporation into Proteins |
| Authors of publication | Boknevitz, Katherine; Italia, James S.; Li, Bo; Chatterjee, Abhishek; Liu, Shih-Yuan |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 15.3865 ± 0.0016 Å |
| b | 6.5658 ± 0.0007 Å |
| c | 26.361 ± 0.003 Å |
| α | 90° |
| β | 90.703 ± 0.003° |
| γ | 90° |
| Cell volume | 2662.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0829 |
| Residual factor for significantly intense reflections | 0.0524 |
| Weighted residual factors for significantly intense reflections | 0.1414 |
| Weighted residual factors for all reflections included in the refinement | 0.1538 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214638 (current) | 2019-04-16 | cif/ Adding structures of 1550886 via cif-deposit CGI script. |
1550886.cif |
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Users of the data should acknowledge the original authors of the
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