Information card for entry 2009457

Structure parameters

• Formula: C13 H23 N O7 S
• Calculated formula: C13 H24 N O7 S0.5
• Title of publication: Potential β-blockers. I. 2-<i>tert</i>-Butyl-1,2,3,4-tetrahydro-4,6,8-trihydroxyisoquinolinium sulfate dihydrate
• Authors of publication: Olszak, T.A.; Grabowski, M.J.; Brzezińska, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 283 - 284
• a: 15.57 ± 0.003 Å
• b: 16.579 ± 0.001 Å
• c: 11.897 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3071 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P n c a
• Hall space group symbol: -P 2a 2n
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No