Information card for entry 2229317

Structure parameters

• Chemical name: [(1<i>R</i>,3<i>S</i>)-6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin- 3-yl]methanol 2.33-hydrate
• Formula: C18 H25.67 N O5.33
• Calculated formula: C18 H25.6667 N O5.33333
• SMILES: O(c1cc2[C@H](N[C@@H](Cc2cc1OC)CO)c1ccccc1)C.O.O.O
• Title of publication: [(1<i>R</i>,3<i>S</i>)-6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol 2.33-hydrate
• Authors of publication: Chakka, Sai Kumar; McKay, Michael G.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o700
• a: 27.95 ± 0.002 Å
• b: 27.95 ± 0.002 Å
• c: 5.8035 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3926.3 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes