Information card for entry 2213932

Structure parameters

• Chemical name: 4,8-Dihydroxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium chloride monohydrate
• Formula: C10 H16 Cl N O3
• Calculated formula: C10 H16 Cl N O3
• SMILES: [NH+]1(C[C@@H](c2c(C1)c(ccc2)O)O)C.[Cl-].O
• Title of publication: 4,8-Dihydroxy-2-methyl-1,2,3,4-tetrahydroisoquinolinium chloride monohydrate
• Authors of publication: Yathirajan, H. S.; Mayekar, Anil N.; Sarojini, B. K.; Narayana, B.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2885 - o2885
• a: 7.3919 ± 0.0007 Å
• b: 7.4823 ± 0.0007 Å
• c: 20.4655 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1131.91 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes