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Information card for entry 1551104
Preview
| Coordinates | 1551104.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H19 N O3 |
|---|---|
| Calculated formula | C8 H19 N O3 |
| SMILES | [O-]C(=O)C[C@@H](C[NH3+])CC(C)C.O |
| Title of publication | Plasticity in zwitterionic drugs: the bending properties of Pregabalin and Gabapentin and their hydrates |
| Authors of publication | Khandavilli, U. B. Rao; Lusi, Matteo; Frawley, Patrick J. |
| Journal of publication | IUCrJ |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 4 |
| a | 9.566 ± 0.007 Å |
| b | 7.44 ± 0.006 Å |
| c | 15.911 ± 0.012 Å |
| α | 90° |
| β | 101.54 ± 0.03° |
| γ | 90° |
| Cell volume | 1109.5 ± 1.5 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.079 |
| Residual factor for significantly intense reflections | 0.0586 |
| Weighted residual factors for significantly intense reflections | 0.1313 |
| Weighted residual factors for all reflections included in the refinement | 0.141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215440 (current) | 2019-05-23 | cif/ Adding structures of 1551103, 1551104 via cif-deposit CGI script. |
1551104.cif |
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Users of the data should acknowledge the original authors of the
structural data.