Information card for entry 2235822

Structure parameters

• Chemical name: (<i>S</i>)-4-<i>tert</i>-Butyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)- 1,3-thiazole
• Formula: C16 H20 N2 S
• Calculated formula: C16 H20 N2 S
• SMILES: s1c(nc(c1)C(C)(C)C)[C@H]1NCc2ccccc2C1
• Title of publication: (<i>S</i>)-4-<i>tert</i>-Butyl-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)-1,3-thiazole
• Authors of publication: Pawar, Sunayna; 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: 8
• Pages of publication: o2487
• a: 10.0534 ± 0.0009 Å
• b: 13.0076 ± 0.0012 Å
• c: 23.808 ± 0.002 Å
• α: 90°
• β: 102.076 ± 0.001°
• γ: 90°
• Cell volume: 3044.5 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.2818
• Weighted residual factors for all reflections included in the refinement: 0.2993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes