Information card for entry 2233870

Structure parameters

• Chemical name: (<i>S</i>)-Benzyl 3-phenylcarbamoyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• Formula: C24 H22 N2 O3
• Calculated formula: C24 H22 N2 O3
• SMILES: O=C(Nc1ccccc1)[C@H]1N(Cc2ccccc2C1)C(=O)OCc1ccccc1
• Title of publication: (<i>S</i>)-Benzyl 3-phenylcarbamoyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
• Authors of publication: Naicker, Tricia; Chelopo, Madichaba; Govender, Thavendran; Kruger, Hendrick G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o883
• a: 13.0338 ± 0.0005 Å
• b: 10.8079 ± 0.0002 Å
• c: 14.0431 ± 0.0005 Å
• α: 90°
• β: 92.031 ± 0.001°
• γ: 90°
• Cell volume: 1976.98 ± 0.11 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: 0.047
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes