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Information card for entry 2023453
Preview
| Coordinates | 2023453.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Boc-(<i>D</i>-Phe-tFPro-Val-Leu-Leu)~2~-OMe |
|---|---|
| Chemical name | Boc-(<i>D</i>-Phe-tFPro-Val-Leu-Leu)~2~-OMe |
| Formula | C69 H108 F2 N10 O14 |
| Calculated formula | C69 H108 F2 N10 O14 |
| SMILES | OC.C(OC(=O)N[C@@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)CC(C)C)CC(C)C)C(C)C)C[C@@H](F)C2)Cc2ccccc2)CC(C)C)CC(C)C)C(C)C)C[C@@H](F)C1)Cc1ccccc1)(C)(C)C |
| Title of publication | Fluorine-hydrogen inter-actions observed in a helix structure having an orn-free gramicidin S sequence incorporating 4-<i>trans</i>-fluoro-proline. |
| Authors of publication | Akiko, Asano; Sakata, Mizuki; Takuma, Kato; Doi, Mitsunobu |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2025 |
| Journal volume | 81 |
| Journal issue | Pt 4 |
| Pages of publication | 345 - 349 |
| a | 10.1248 ± 0.0001 Å |
| b | 28.7263 ± 0.0001 Å |
| c | 12.6378 ± 0.0001 Å |
| α | 90 ± 0.001° |
| β | 96.484 ± 0.001° |
| γ | 90° |
| Cell volume | 3652.17 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0255 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0672 |
| Weighted residual factors for all reflections included in the refinement | 0.0673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299522 (current) | 2025-05-03 | cif/ Updating files of 2023453 Original log message: Adding full bibliography for 2023453.cif. |
2023453.cif |
| 298638 | 2025-03-28 | cif/ Adding structures of 2023453 via cif-deposit CGI script. |
2023453.cif |
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