Information card for entry 2239257

Structure parameters

• Common name: 1-Hydroxyisoquinolin-2-ium hydrogen succinate
• Chemical name: 1-Hydroxyisoquinolin-2-ium 3-carboxypropionate
• Formula: C13 H13 N O5
• Calculated formula: C13 H13 N O5
• SMILES: c12c([nH+]ccc1cccc2)O.C(=O)(CCC(=O)[O-])O
• Title of publication: 1-Hydroxyisoquinolin-2-ium hydrogen succinate
• Authors of publication: Ambalatharasu, S.; Sankar, A.; Peramaiyan, G.; Chakkaravarthi, G.; Kanagadurai, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o491
• a: 9.553 ± 0.005 Å
• b: 4.962 ± 0.003 Å
• c: 12.706 ± 0.005 Å
• α: 90°
• β: 104.117 ± 0.005°
• γ: 90°
• Cell volume: 584.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1585
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes