Information card for entry 2007384

Structure parameters

• Common name: desmethyl selegiline
• Formula: C12 H16 Cl N
• Calculated formula: C12 H16 Cl N
• SMILES: [Cl-].[NH2+](CC#C)[C@@H](Cc1ccccc1)C
• Title of publication: Isostructural Metabolites of Two Anti-Parkinson Drugs
• Authors of publication: Simon, Kálmán; Harmat, Veronika; Hermecz, István
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 811 - 813
• a: 7.554 ± 0.0008 Å
• b: 7.3473 ± 0.0006 Å
• c: 11.8146 ± 0.0011 Å
• α: 90°
• β: 107.148 ± 0.008°
• γ: 90°
• Cell volume: 626.58 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for all reflections: 0.256
• Weighted residual factors for significantly intense reflections: 0.218
• Goodness-of-fit parameter for all reflections: 1.156
• Goodness-of-fit parameter for significantly intense reflections: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No