Information card for entry 2206004

Structure parameters

• Common name: Pargyline
• Chemical name: N-benzyl-N-methylprop-2-yn-1-aminium chloride
• Formula: C11 H14 Cl N
• Calculated formula: C11 H14 Cl N
• SMILES: c1(ccccc1)C[NH+](C)CC#C.[Cl-]
• Title of publication: Pargyline hydrochloride, a monoamine oxidase inhibitor: an orthorhombic form
• Authors of publication: Hempel, Andrew; Camerman, Norman; Camerman, Arthur; Mastropaolo, Donald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1598 - o1600
• a: 5.958 ± 0.002 Å
• b: 11.039 ± 0.003 Å
• c: 33.596 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2209.6 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P b c 21
• Hall space group symbol: P 2c -2b
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes