Information card for entry 4026734

Structure parameters

• Chemical name: (RS,RS)-2-(1-(3,4-dichlorophenyl)-3-methylbutyl)-1-methylpiperidinium chloride
• Formula: C17 H26 Cl3 N
• Calculated formula: C17 H26 Cl3 N
• SMILES: [NH+]1(C)[C@H](CCCC1)[C@H](CC(C)C)c1cc(c(cc1)Cl)Cl.[Cl-].[NH+]1(C)[C@@H](CCCC1)[C@@H](CC(C)C)c1cc(c(cc1)Cl)Cl.[Cl-]
• Title of publication: Solution- and Solid-State Conformations of C(α)-Alkyl Analogues of Methylphenidate (Ritalin) Salts: Avoidance of gauche+gauche- Interactions
• Authors of publication: Avital Steinberg; Mark Froimowitz; Damon A. Parrish; Jeffrey R. Deschamps; Robert Glaser
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9239 - 9245
• a: 12.72 ± 0.005 Å
• b: 11.077 ± 0.004 Å
• c: 13.974 ± 0.006 Å
• α: 90°
• β: 112.514 ± 0.01°
• γ: 90°
• Cell volume: 1818.9 ± 1.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0926
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No