Information card for entry 4026733

Structure parameters

• Chemical name: (RS,SR)-2-(1-(3-chlorophenyl)-3-methylbutyl)piperidinium chloride
• Formula: C16 H25 Cl2 N
• Calculated formula: C16 H25 Cl2 N
• SMILES: [Cl-].[NH2+]1CCCC[C@@H]1[C@H](c1cc(Cl)ccc1)CC(C)C.[Cl-].[NH2+]1CCCC[C@H]1[C@@H](c1cc(Cl)ccc1)CC(C)C
• 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: 7.8496 ± 0.0015 Å
• b: 26.389 ± 0.005 Å
• c: 8.7973 ± 0.0015 Å
• α: 90°
• β: 115.512 ± 0.004°
• γ: 90°
• Cell volume: 1644.6 ± 0.5 ų
• Cell temperature: 93 ± 1 K
• Ambient diffraction temperature: 93 ± 1 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: 0.066
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1277
• 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