Information card for entry 4026732

Structure parameters

• Chemical name: rac-(RS,RS)-2-(1-(3,4-dichlorophenyl)-3-methylbutyl)piperidinium chloride Monohydrate
• Formula: C35 H52 Cl6 N2 O2
• Calculated formula: C17 H26 Cl3 N O
• SMILES: [NH+]1(C)[C@@H](CCCC1)[C@@H](c1cc(Cl)c(Cl)cc1)CC(C)C.[NH+]1(C)[C@H](CCCC1)[C@H](c1cc(Cl)c(Cl)cc1)CC(C)C.[Cl-].[Cl-].O.O
• 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: 37.226 ± 0.019 Å
• b: 8.122 ± 0.004 Å
• c: 27.186 ± 0.013 Å
• α: 90°
• β: 109.884 ± 0.012°
• γ: 90°
• Cell volume: 7730 ± 7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1755
• Residual factor for significantly intense reflections: 0.0909
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No