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Information card for entry 2108380
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| Coordinates | 2108380.cif |
|---|---|
| Structure factors | 2108380.hkl |
| Original paper (by DOI) | HTML |
| Common name | Tapentadol |
|---|---|
| Chemical name | (2R,3R)-3-(3-Hydroxyphenyl)-N,N,2-trimethylpentan-1-aminium |
| Formula | C14 H24 Cl N O |
| Calculated formula | C14 H24 Cl N O |
| SMILES | c1(cccc(c1)O)[C@H](CC)[C@@H](C)C[NH+](C)C.[Cl-] |
| Title of publication | Thermal, spectroscopic and structural analysis of a thermosalient phase transformation in tapentadol hydrochloride |
| Authors of publication | Gaztañaga, Pablo; Baggio, Ricardo; Halac, Emilia; Vega, Daniel R. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| a | 7.1062 ± 0.0002 Å |
| b | 11.5821 ± 0.0003 Å |
| c | 17.3894 ± 0.0005 Å |
| α | 90° |
| β | 94.9978 ± 0.0011° |
| γ | 90° |
| Cell volume | 1425.79 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0462 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1129 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214142 (current) | 2019-03-16 | cif/ hkl/ Adding structures of 2108380, 2108381, 2108382 via cif-deposit CGI script. |
2108380.cif 2108380.hkl |
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Users of the data should acknowledge the original authors of the
structural data.