Information card for entry 2009080

Structure parameters

• 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 ų
• 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