Information card for entry 2012884

Structure parameters

• Chemical name: 3-Hydroxymethyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline hydrobromide methanol hemisolvate
• Formula: C16.5 H20 Br N O1.5
• Calculated formula: C16.5 H18 Br N O1.5
• Title of publication: Two optically active isoquinoline derivatives
• Authors of publication: Gzella, Andrzej; Brózda, Danuta; Koroniak, Lukasz; Rozwadowska, Maria D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o503 - o506
• a: 20.5882 ± 0.0014 Å
• b: 6.4413 ± 0.0006 Å
• c: 11.7354 ± 0.0006 Å
• α: 90°
• β: 91.004 ± 0.005°
• γ: 90°
• Cell volume: 1556 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No