Information card for entry 1505673

Structure parameters

• Chemical name: (R)-7-Benzyloxy-2-methyl-4-(4-methylsulfanyl-phenyl)- 1,2,3,4-tetrahydro-isoquinoline (S)-(S)-2,3-Bis-(4-methyl-benzoyloxy)-succinic acid
• Formula: C69 H71 N2 O11 S2
• Calculated formula: C69 H71 N2 O11 S2
• SMILES: CSc1ccc(cc1)[C@@H]1c2c(CN(C1)C)cc(cc2)OCc1ccccc1.CSc1ccc(cc1)[C@H]1CN(Cc2c1ccc(c2)OCc1ccccc1)C.Cc1ccc(cc1)C(=O)O[C@H](C(=O)O)[C@@H](C(=O)O)OC(=O)c1ccc(cc1)C.CO
• Title of publication: A Practical Synthesis of Enantiopure 7-Alkoxy-4-aryl-tetrahydroisoquinoline, a Dual Serotonin Reuptake Inhibitor/Histamine H3Antagonist
• Authors of publication: Deng, Xiaohu; Liang, Jimmy T.; Liu, Jing; McAllister, Heather; Schubert, Carsten; Mani, Neelakandha S.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2007
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1043
• a: 17.36 ± 0.004 Å
• b: 9.944 ± 0.002 Å
• c: 18.696 ± 0.004 Å
• α: 90°
• β: 108.13 ± 0.03°
• γ: 90°
• Cell volume: 3067.2 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No