Information card for entry 2233159

Structure parameters

• Chemical name: (<i>S</i>)-4-Phenyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-thiazole
• Formula: C18 H16 N2 S
• Calculated formula: C18 H16 N2 S
• SMILES: s1c(nc(c1)c1ccccc1)[C@H]1NCc2ccccc2C1
• Title of publication: (<i>S</i>)-4-Phenyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-thiazole
• Authors of publication: Pawar, Sunayna; Bhatt, Pralav; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o176
• a: 16.223 ± 0.001 Å
• b: 16.223 ± 0.001 Å
• c: 4.813 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1097.01 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes