Information card for entry 2007743

Structure parameters

• Common name: 6,7-dihydroxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline hydrochloride
• Chemical name: 6,7-dihydroxy-1-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinolinium chloride
• Formula: C15 H15 Cl N2 O4
• Calculated formula: C15 H15 Cl N2 O4
• SMILES: [Cl-].[NH2+]1CCc2cc(O)c(O)cc2C1c1ccc(N(=O)=O)cc1
• 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: 15.1362 ± 0.0008 Å
• b: 15.8851 ± 0.0007 Å
• c: 11.861 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2851.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes