Information card for entry 2230023

Structure parameters

• Chemical name: (<i>S</i>)-2-Benzyl-<i>N</i>-(2,6-diisopropylphenyl)-1,2,3,4- tetrahydroisoquinoline-3-carboxamide
• Formula: C29 H34 N2 O
• Calculated formula: C29 H34 N2 O
• SMILES: O=C([C@@H]1Cc2ccccc2CN1Cc1ccccc1)Nc1c(cccc1C(C)C)C(C)C
• Title of publication: (<i>S</i>)-2-Benzyl-<i>N</i>-(2,6-diisopropylphenyl)-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: 5
• Pages of publication: o1106
• a: 9.493 ± 0.003 Å
• b: 12.459 ± 0.005 Å
• c: 21.28 ± 0.008 Å
• α: 90°
• β: 102.241 ± 0.007°
• γ: 90°
• Cell volume: 2459.6 ± 1.6 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: 0.1397
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes