Information card for entry 2231948

Structure parameters

• Chemical name: 2-[(1<i>R</i>,3<i>S</i>)-6,7-Dimethoxy-1-phenyl-1,2,3,4- tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole
• Formula: C26 H24 N2 O2 S
• Calculated formula: C26 H24 N2 O2 S
• SMILES: s1c(nc(c1)c1ccccc1)[C@H]1N[C@@H](c2cc(OC)c(OC)cc2C1)c1ccccc1
• Title of publication: 2-[(1<i>R</i>,3<i>S</i>)-6,7-Dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-3-yl]-4-phenyl-1,3-thiazole
• Authors of publication: Pawar, Sunayna; Katharigatta, Venugopala; 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: 10
• Pages of publication: o2722
• a: 5.9178 ± 0.0002 Å
• b: 16.6269 ± 0.0009 Å
• c: 22.8564 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2248.95 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1346
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes