Information card for entry 2228742

Structure parameters

• Chemical name: (<i>S</i>)-<i>N</i>-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Formula: C18 H20 N2 O
• Calculated formula: C18 H20 N2 O
• SMILES: O=C(NCc1ccccc1)[C@H]1N(Cc2ccccc2C1)C
• Title of publication: (<i>S</i>)-<i>N</i>-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Authors of publication: Naicker, Tricia; 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: 1
• Pages of publication: o67
• a: 10.1838 ± 0.0013 Å
• b: 10.1838 ± 0.0013 Å
• c: 25.965 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2332.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes