Information card for entry 2007741

Structure parameters

• Common name: 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Chemical name: 6,7-dihydroxy-1-phenyl-1,2,3,4-tetrahydroisoquinolinium chloride hydrate
• Formula: C15 H18 Cl N O3
• Calculated formula: C15 H18 Cl N O3
• SMILES: [Cl-].[NH2+]1C(c2cc(O)c(O)cc2CC1)c1ccccc1.O
• 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: 9.118 ± 0.001 Å
• b: 9.149 ± 0.002 Å
• c: 17.633 ± 0.001 Å
• α: 90°
• β: 95.17 ± 0.01°
• γ: 90°
• Cell volume: 1465 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.788
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes