Information card for entry 4026731

Structure parameters

• Formula: C16 H25 Cl2 N
• Calculated formula: C16 H25 Cl2 N
• SMILES: [NH2+]1[C@@H](CCCC1)[C@H](c1ccc(Cl)cc1)CC(C)C.[Cl-].[NH2+]1[C@H](CCCC1)[C@@H](c1ccc(Cl)cc1)CC(C)C.[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: 28.907 ± 0.01 Å
• b: 7.097 ± 0.002 Å
• c: 19.34 ± 0.006 Å
• α: 90°
• β: 120.174 ± 0.006°
• γ: 90°
• Cell volume: 3430.1 ± 1.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No