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Information card for entry 1551103
Preview
| Coordinates | 1551103.cif |
|---|---|
| Original IUCr paper | 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 | 9.6559 ± 0.0002 Å |
| b | 29.8416 ± 0.0006 Å |
| c | 30.1248 ± 0.0007 Å |
| α | 90° |
| β | 98.54 ± 0.001° |
| γ | 90° |
| Cell volume | 8584.1 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1206 |
| Weighted residual factors for all reflections included in the refinement | 0.1344 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1551103.cif |
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Users of the data should acknowledge the original authors of the
structural data.