Information card for entry 2311613

Structure parameters

• Common name: (±)-<i>threo</i>-Ritalinic acid
• Chemical name: (<i>R</i>,<i>R</i>)-2-Phenyl-2-(piperidin-2-yl)acetic acid
• Formula: C13 H17 N O2
• Calculated formula: C13 H17 N O2
• SMILES: [O-]C(=O)[C@@H]([C@@H]1[NH2+]CCCC1)c1ccccc1.[O-]C(=O)[C@H]([C@H]1[NH2+]CCCC1)c1ccccc1
• Title of publication: Preparation and structural analysis of (±)-threo-ritalinic acid.
• Authors of publication: Wyss, Sara; Werner, Irmgard A.; Schweizer, W. Bernd; Ametamey, Simon M.; Milicevic Sephton, Selena
• Journal of publication: Acta crystallographica. Section C, Crystal structure communications
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 11
• Pages of publication: 1225 - 1228
• a: 13.495 ± 0.003 Å
• b: 5.6335 ± 0.0012 Å
• c: 15.721 ± 0.004 Å
• α: 90°
• β: 109.368 ± 0.008°
• γ: 90°
• Cell volume: 1127.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1328
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No