Information card for entry 2207991

Structure parameters

• Chemical name: [(1S-cis)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydro-1-naphthy]methylammonium chloride
• 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: Sertraline hydrochloride form II
• Authors of publication: K. Ravikumar; B. Sridhar; M. N. Bhanu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o565 - o567
• a: 7.289 ± 0.006 Å
• b: 7.396 ± 0.007 Å
• c: 32.66 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1761 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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 all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes