Information card for entry 2219735

Structure parameters

• Chemical name: <i>trans</i>-<i>rac</i>-Methyl 2-hexyl-1-oxo-3-(2-pyridyl)-1,2,3,4-tetrahydro- isoquinoline-4-carboxylate
• Formula: C22 H26 N2 O3
• Calculated formula: C22 H26 N2 O3
• SMILES: O=C1N([C@@H]([C@H](c2c1cccc2)C(=O)OC)c1ncccc1)CCCCCC.O=C1N([C@H]([C@@H](c2c1cccc2)C(=O)OC)c1ncccc1)CCCCCC
• Title of publication: Methyl <i>trans</i>-<i>rac</i>-2-hexyl-1-oxo-3-(2-pyridyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
• Authors of publication: Yıldırım, Sema Öztürk; Akkurt, Mehmet; Kandinska, Meglena I.; Bogdanov, Milen G.; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1932
• a: 8.8404 ± 0.0002 Å
• b: 15.6719 ± 0.0005 Å
• c: 29.1488 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4038.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1185
• Residual factor for significantly intense reflections: 0.0887
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.2791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes