Information card for entry 2226175

Structure parameters

• Chemical name: (<i>R</i>,<i>S</i>)-3-Carboxy-2-(isoquinolin-2-ium-2-yl)propanoate monohydrate
• Formula: C13 H13 N O5
• Calculated formula: C13 H13 N O5
• SMILES: O.O=C(O)CC([n+]1cc2c(cc1)cccc2)C(=O)[O-]
• Title of publication: (<i>R</i>,<i>S</i>)-3-Carboxy-2-(isoquinolinium-2-yl)propanoate monohydrate
• Authors of publication: Stilinović, Vladimir; Frkanec, Leo; Kaitner, Branko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1427
• a: 10.103 ± 0.0015 Å
• b: 8.0706 ± 0.0008 Å
• c: 7.8911 ± 0.001 Å
• α: 90°
• β: 104.282 ± 0.014°
• γ: 90°
• Cell volume: 623.53 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.2217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes