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Information card for entry 4514018
Preview
| Coordinates | 4514018.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H37 F N2 O5 S |
|---|---|
| Calculated formula | C27 H37 F N2 O5 S |
| SMILES | CC1([C@]23[C@@H](C[C@H]1CC2)N(C(=O)[C@@H](/C=C(/CNC(=O)OC(C)(C)C)F)Cc1ccccc1)S(=O)(=O)C3)C |
| Title of publication | Synthesis of Gly-ψ[(Z)CF═CH]-Phe, a Fluoroalkene Dipeptide Isostere, and Its Incorporation into a Leu-enkephalin Peptidomimetic. |
| Authors of publication | Nadon, Jean-François; Rochon, Kristina; Grastilleur, Sébastien; Langlois, Guillaume; Dao, Thi Thanh Hà; Blais, Véronique; Guérin, Brigitte; Gendron, Louis; Dory, Yves L. |
| Journal of publication | ACS chemical neuroscience |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 40 - 49 |
| a | 9.2408 ± 0.0014 Å |
| b | 12.5092 ± 0.0016 Å |
| c | 23.734 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2743.5 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.0931 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514018.cif |
| 191233 | 2017-02-03 | cif/ Adding structures of 4514018 via cif-deposit CGI script. |
4514018.cif |
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structural data.