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Information card for entry 2009080
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| Coordinates | 2009080.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C17 H18 Cl3 N |
|---|---|
| Calculated formula | C17 H18 Cl3 N |
| SMILES | Clc1cc([C@@H]2CC[C@H]([NH2+]C)c3ccccc23)ccc1Cl.[Cl-] |
| Title of publication | The absolute configuration of sertraline (Zoloft) hydrochloride |
| Authors of publication | Caruso, Francesco; Besmer, Angela; Rossi, Miriam |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 10 |
| Pages of publication | 1712 - 1714 |
| a | 7.994 ± 0.006 Å |
| b | 8.371 ± 0.007 Å |
| c | 25.14 ± 0.02 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1682 ± 2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.049 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.391 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
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