Information card for entry 2007742

Structure parameters

• Common name: 6,7-dihydroxy-1-(2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Chemical name: 6,7-dihydroxy-1-(2-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolinium chloride
• Formula: C16 H18 Cl N O3
• Calculated formula: C16 H18 Cl N O3
• SMILES: [Cl-].[NH2+]1C(c2c(CC1)cc(c(c2)O)O)c1c(cccc1)OC
• Title of publication: X-ray Structure Investigations of Potential β-Blockers. III
• Authors of publication: Olszak, Tomasz A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1456 - 1459
• a: 7.846 ± 0.002 Å
• b: 19.956 ± 0.004 Å
• c: 9.751 ± 0.001 Å
• α: 90°
• β: 94.6 ± 0.01°
• γ: 90°
• Cell volume: 1521.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections included in the refinement: 0.062
• Goodness-of-fit parameter for all reflections included in the refinement: 0.751
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes