Information card for entry 2219596

Structure parameters

• Chemical name: <i>trans</i>-<i>rac</i>-[1-Oxo-2-phenethyl-3-(2-thienyl)-1,2,3,4-\ tetrahydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate
• Formula: C29 H27 N O4 S2
• Calculated formula: C29 H27 N O4 S2
• SMILES: S(=O)(=O)(OC[C@H]1c2ccccc2C(=O)N([C@@H]1c1sccc1)CCc1ccccc1)c1ccc(cc1)C.S(=O)(=O)(OC[C@@H]1c2ccccc2C(=O)N([C@H]1c1sccc1)CCc1ccccc1)c1ccc(cc1)C
• Title of publication: <i>trans</i>-<i>rac</i>-[1-Oxo-2-phenethyl-3-(2-thienyl)-1,2,3,4-tetrahydroisoquinolin-4-yl]methyl 4-methylbenzenesulfonate
• Authors of publication: Akkurt, Mehmet; Öztürk Yıldırım, Sema; Bogdanov, Milen G.; Kandinska, Meglena I.; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1955 - o1956
• a: 7.2529 ± 0.0003 Å
• b: 8.6727 ± 0.0004 Å
• c: 20.9899 ± 0.001 Å
• α: 86.021 ± 0.004°
• β: 87.396 ± 0.004°
• γ: 78.33 ± 0.004°
• Cell volume: 1289.24 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0905
• Weighted residual factors for significantly intense reflections: 0.2919
• Weighted residual factors for all reflections included in the refinement: 0.3065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.36
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes