Information card for entry 2016824

Structure parameters

• Common name: Rasagiline ethanedisulfonate
• Chemical name: bis[(1R)-N-prop-2-ynyl-2,3-dihydro-1H-inden-1-aminium] ethanedisulfonate
• Formula: C26 H32 N2 O6 S2
• Calculated formula: C26 H32 N2 O6 S2
• Title of publication: Rasagiline ethanedisulfonate: an inhibitor for monoamine oxygenase B (MAO~B~)
• Authors of publication: Brüning, Jürgen; Bats, Jan W.; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o613 - o615
• a: 17.483 ± 0.003 Å
• b: 5.8363 ± 0.0009 Å
• c: 13.086 ± 0.002 Å
• α: 90°
• β: 99.033 ± 0.006°
• γ: 90°
• Cell volume: 1318.7 ± 0.4 ų
• Cell temperature: 166 ± 2 K
• Ambient diffraction temperature: 166 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1144
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes