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Information card for entry 2020794
Preview
| Coordinates | 2020794.cif |
|---|---|
| Structure factors | 2020794.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Di-<i>L</i>-phenylalanine tetrahydrofuran monosolvate |
|---|---|
| Chemical name | 2-(2-Azaniumyl-3-phenylpropanamido)-3-phenylpropanoate tetrahydrofuran monosolvate |
| Formula | C22 H28 N2 O4 |
| Calculated formula | C22 H28 N2 O4 |
| SMILES | [NH3+][C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-].O1CCCC1 |
| Title of publication | Diphenylalanine in tetrahydrofuran: a highly potent candidate for the development of novel nanomaterials |
| Authors of publication | Georgilis, Evangelos; Gessmann, Renate; Mitraki, Anna; Petratos, Kyriacos |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 447 - 450 |
| a | 5.0591 ± 0.0003 Å |
| b | 16.7533 ± 0.0009 Å |
| c | 23.5587 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1996.76 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0435 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020794.cif 2020794.hkl |
| 199084 | 2017-07-25 | cif/ hkl/ Adding structures of 2020794, 2020795 via cif-deposit CGI script. |
2020794.cif 2020794.hkl |
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Users of the data should acknowledge the original authors of the
structural data.