Information card for entry 2222081

Structure parameters

• Chemical name: Methyl <i>trans</i>-(±)-1-oxo-2-phenethyl-3-(thiophen-2-yl)-1,2,3,4- tetrahydroisoquinoline-4-carboxylate
• Formula: C23 H21 N O3 S
• Calculated formula: C23 H21 N O3 S
• Title of publication: Methyl <i>trans</i>-(±)-1-oxo-2-phenethyl-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxylate
• Authors of publication: Akkurt, Mehmet; Karaca, Selvi; Bogdanov, Milen G.; Kandinska, Meglena I.; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1287 - o1288
• a: 8.8841 ± 0.0003 Å
• b: 30.7095 ± 0.0013 Å
• c: 7.5757 ± 0.0003 Å
• α: 90°
• β: 105.472 ± 0.003°
• γ: 90°
• Cell volume: 1991.95 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes