Information card for entry 2311612

Structure parameters

• Formula: C14 H20 Cl N O2
• Calculated formula: C14 H20 Cl N O2
• 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: 20.781 ± 0.004 Å
• b: 9.1981 ± 0.0013 Å
• c: 7.3785 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1410.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.2314
• Residual factor for significantly intense reflections: 0.0903
• Weighted residual factors for significantly intense reflections: 0.2205
• Weighted residual factors for all reflections included in the refinement: 0.3017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No