Information card for entry 2226512

Structure parameters

• Chemical name: (<i>R</i>)-4-Phenyl-2-[(<i>S</i>)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5- dihydro-1,3-oxazole
• Formula: C18 H18 N2 O
• Calculated formula: C18 H18 N2 O
• SMILES: O1C(=N[C@@H](C1)c1ccccc1)[C@H]1NCc2ccccc2C1
• Title of publication: (<i>R</i>)-4-Phenyl-2-[(<i>S</i>)-1,2,3,4-tetrahydroisoquinolin-3-yl]-4,5-dihydro-1,3-oxazole
• Authors of publication: Chakka, Sai K.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1818
• a: 5.4023 ± 0.0003 Å
• b: 10.0999 ± 0.0006 Å
• c: 26.2205 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1430.66 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes