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Information card for entry 2022750
Preview
| Coordinates | 2022750.cif |
|---|---|
| Structure factors | 2022750.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-<i>N</i>-Methyl-3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propylaminium chloride |
|---|---|
| Formula | C18 H20 Cl N O S |
| Calculated formula | C18 H20 Cl N O S |
| SMILES | s1c(C(Oc2cccc3ccccc23)CC[NH2+]C)ccc1.[Cl-] |
| Title of publication | Structure of racemic duloxetine hydro-chloride. |
| Authors of publication | Bhadbhade, Mohan M.; Gao, Jiabin; Rich, Anne M.; Marjo, Christopher E. |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 5 |
| Pages of publication | 488 - 493 |
| a | 14.587 ± 0.003 Å |
| b | 17.25 ± 0.003 Å |
| c | 6.804 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1712.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0255 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 284376 (current) | 2023-06-06 | cif/ Updating files of 2022750 Original log message: Adding full bibliography for 2022750.cif. |
2022750.cif 2022750.hkl |
| 282795 | 2023-04-22 | cif/ hkl/ Adding structures of 2022750 via cif-deposit CGI script. |
2022750.cif 2022750.hkl |
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Users of the data should acknowledge the original authors of the
structural data.