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Information card for entry 2021008
Preview
| Coordinates | 2021008.cif |
|---|---|
| Structure factors | 2021008.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1-(<i>L</i>-Prolylamino)terephthalic acid |
|---|---|
| Formula | C13 H14 N2 O5 |
| Calculated formula | C13 H14 N2 O5 |
| SMILES | [O-]C(=O)c1c(NC(=O)[C@H]2[NH2+]CCC2)cc(cc1)C(=O)O |
| Title of publication | Optically active derivatives of terephthalic acid: four crystal structures from two powder patterns |
| Authors of publication | Veselovsky, Vladimir V.; Lozanova, Antonina V.; Isaeva, Vera I.; Lobova, Anna A.; Fitch, Andrew N.; Chernyshev, Vladimir V. |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| a | 17.4407 ± 0.0013 Å |
| b | 9.7795 ± 0.0009 Å |
| c | 7.0567 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1203.6 ± 0.19 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 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 |
| Goodness-of-fit parameter for all reflections | 1.8037 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 0.399962 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206449 (current) | 2018-02-15 | cif/ hkl/ Adding structures of 2021005, 2021006, 2021007, 2021008 via cif-deposit CGI script. |
2021008.cif 2021008.hkl |
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Users of the data should acknowledge the original authors of the
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