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Information card for entry 2108199
Preview
| Coordinates | 2108199.cif |
|---|---|
| Structure factors | 2108199.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 N2 O2 S |
|---|---|
| Calculated formula | C15 H18 N2 O2 S |
| SMILES | N12C(=O)[C@@H](N(C)C(=O)[C@@H]1CCSC2)Cc1ccccc1 |
| Title of publication | Solid-state structure of cyclic dipeptides: an X-ray and computational study of <i>cis-</i> and <i>trans</i>-diketopiperazines of <i>N</i>-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines |
| Authors of publication | Budesinsky, Milos; Cisarova, Ivana; Borremans, Frans; Martins, Jose C.; Pauwels, Ewald |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 1179 - 1193 |
| a | 7.4536 ± 0.0001 Å |
| b | 7.4603 ± 0.0002 Å |
| c | 13.6011 ± 0.0003 Å |
| α | 79.6877 ± 0.0012° |
| β | 89.2981 ± 0.0014° |
| γ | 69.3688 ± 0.0012° |
| Cell volume | 695.31 ± 0.03 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.077 |
| Weighted residual factors for all reflections included in the refinement | 0.0785 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108199.cif 2108199.hkl |
| 205697 | 2018-01-26 | cif/ hkl/ Adding structures of 2108195, 2108196, 2108197, 2108198, 2108199, 2108200, 2108201, 2108202, 2108203, 2108204 via cif-deposit CGI script. |
2108199.cif 2108199.hkl |
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Users of the data should acknowledge the original authors of the
structural data.