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Information card for entry 1551398
Preview
| Coordinates | 1551398.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H18 N2 O3 |
|---|---|
| Calculated formula | C17 H18 N2 O3 |
| SMILES | O=C1N[C@H](c2ccc(OCC#C)cc2)CC(=O)N2[C@H]1CCC2 |
| Title of publication | Nonribosomal biosynthesis of backbone-modified peptides |
| Authors of publication | David L. Niquille; Douglas A. Hansen; Takahiro Mori; David Fercher; Hajo Kries; Donald Hilvert |
| Journal of publication | Nature Chemistry |
| Year of publication | 2018 |
| Journal volume | 10 |
| Pages of publication | 282 - 287 |
| a | 10.5311 ± 0.0001 Å |
| b | 6.7935 ± 0.0001 Å |
| c | 10.9017 ± 0.0001 Å |
| α | 90° |
| β | 112.687 ± 0.001° |
| γ | 90° |
| Cell volume | 719.593 ± 0.015 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0266 |
| Residual factor for significantly intense reflections | 0.0266 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215927 (current) | 2019-06-13 | cif/ Adding structures of 1551398 via cif-deposit CGI script. |
1551398.cif |
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