Information card for entry 1558514

Structure parameters

• Common name: Hydroxychloride of 4-(4-Bromophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline (4RS)-4
• Formula: C16 H17 Br Cl N
• Calculated formula: C16 Br Cl N
• SMILES: Brc1ccc(C2C[NH+](Cc3c2cccc3)C)cc1.[Cl-]
• Title of publication: Resolution, Absolute Stereochemistry and Enantiospecificity of 4-(4-Bromophenyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline. The Crystal and Molecular Structures of the Racemic and 4R-Enantiomeric Hydrochloride Salt Forms
• Authors of publication: Mondeshka, Diana; Stensland, Birgitta; Angelova, Ivanka; Ivanov, Chavdar B.; Atanasova, Ralitza
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 689 - 698
• a: 10.754 ± 0.003 Å
• b: 11.271 ± 0.002 Å
• c: 12.459 ± 0.003 Å
• α: 90°
• β: 104.33 ± 0.02°
• γ: 90°
• Cell volume: 1463.1 ± 0.6 ų
• Ambient diffraction temperature: 291 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 significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No