Information card for entry 2232761

Structure parameters

• Chemical name: (1<i>R</i>,3<i>S</i>)-<i>N</i>-Benzhydryl-2-benzyl-6,7-dimethoxy-1-phenyl- 1,2,3,4-tetrahydroisoquinoline-3-carbothioamide
• Formula: C38 H36 N2 O2 S
• Calculated formula: C38 H36 N2 O2 S
• SMILES: S=C(NC(c1ccccc1)c1ccccc1)[C@H]1N([C@@H](c2cc(OC)c(OC)cc2C1)c1ccccc1)Cc1ccccc1
• Title of publication: (1<i>R</i>,3<i>S</i>)-<i>N</i>-Benzhydryl-2-benzyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carbothioamide
• Authors of publication: Naicker, Tricia; Govender, Thavendran; Kruger, Hendrick. G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3441
• a: 9.0463 ± 0.0001 Å
• b: 17.6687 ± 0.0002 Å
• c: 19.6178 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3135.64 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.09
• 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