Information card for entry 2206003

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 monoclinic 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: o1595 - o1597
• a: 5.739 ± 0.002 Å
• b: 33.684 ± 0.005 Å
• c: 6.003 ± 0.002 Å
• α: 90°
• β: 106.79 ± 0.04°
• γ: 90°
• Cell volume: 1111 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.2064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.522
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes