Information card for entry 2228767

Structure parameters

• Common name: N-benzyl-acid
• Chemical name: (3<i>S</i>)-2-Benzyl-3-carboxy-1,2,3,4-tetrahydroisoquinolinium chloride monohydrate
• Formula: C17 H20 Cl N O3
• Calculated formula: C17 H20 Cl N O3
• SMILES: [Cl-].O=C(O)[C@H]1[NH+](Cc2ccccc2C1)Cc1ccccc1.O
• Title of publication: (3<i>S</i>)-2-Benzyl-3-carboxy-1,2,3,4-tetrahydroisoquinolinium chloride monohydrate
• Authors of publication: Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o228
• a: 8.6159 ± 0.0008 Å
• b: 10.067 ± 0.0009 Å
• c: 10.1392 ± 0.0009 Å
• α: 90°
• β: 108.686 ± 0.002°
• γ: 90°
• Cell volume: 833.08 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes