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Information card for entry 2021431
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| Coordinates | 2021431.cif |
|---|---|
| Structure factors | 2021431.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>RS</i>)-1-Isopropylamino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol |
|---|---|
| Formula | C15 H25 N O3 |
| Calculated formula | C15 H25 N O3 |
| SMILES | O(c1ccc(cc1)CCOC)CC(O)CNC(C)C |
| Title of publication | The solid-state structure of the β-blocker metoprolol: a combined experimental and in silico investigation |
| Authors of publication | Rossi, Patrizia; Paoli, Paola; Chelazzi, Laura; Conti, Luca; Bencini, Andrea |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| a | 16.0344 ± 0.0003 Å |
| b | 5.4375 ± 0.0001 Å |
| c | 17.8512 ± 0.0003 Å |
| α | 90° |
| β | 100.731 ± 0.002° |
| γ | 90° |
| Cell volume | 1529.18 ± 0.05 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0767 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213095 (current) | 2019-01-16 | cif/ hkl/ Adding structures of 2021431 via cif-deposit CGI script. |
2021431.cif 2021431.hkl |
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