Information card for entry 2023174

Structure parameters

• Common name: 1,2,3,4-Tetrahydroisoquinolinium D-hydrogen tartrate monohydrate
• Chemical name: 1,2,3,4-Tetrahydroisoquinolin-2-ium (2<i>S</i>,3<i>S</i>)-3-carboxy-2,3-dihydroxypropanoate monohydrate
• Formula: C13 H19 N O7
• Calculated formula: C13 H19 N O7
• Title of publication: Crystal structure of 1,2,3,4-tetra-hydro-isoquinolin-2-ium (2<i>S</i>,3<i>S</i>)-3-carb-oxy-2,3-di-hydroxy-propano-ate monohydrate.
• Authors of publication: Seidel, Rüdiger W; Kolev, Tsonko M.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2024
• Journal volume: 80
• Journal issue: Pt 7
• Pages of publication: 763 - 766
• a: 7.0695 ± 0.0003 Å
• b: 7.4842 ± 0.0003 Å
• c: 26.9573 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1426.3 ± 0.1 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No