Information card for entry 2008383

Structure parameters

• Chemical name: (1S,R~S~)-N-methyl-6,7-dimethoxy-1-(p-tolylsulfinyl)methyl- 1-trifluoromethyl-1,2,3,4-tetrahydroisoquinoline
• Formula: C21 H24 F3 N O3 S
• Calculated formula: C21 H24 F3 N O3 S
• SMILES: S(=O)(C[C@@]1(N(C)CCc2c1cc(OC)c(OC)c2)C(F)(F)F)c1ccc(cc1)C
• Title of publication: (1<i>S</i>,<i>R</i>~S~)-6,7-Dimethoxy-<i>N</i>-methyl-1-(<i>p</i>-tolylsulfinylmethyl)-1-trifluoromethyl-1,2,3,4-tetrahydroisoquinoline
• Authors of publication: Pierfrancesco Bravo; Eleonora Corradi; Marcello Crucianelli; Stefano Valdo Meille; Matteo Zanda
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 687 - 689
• a: 9.185 ± 0.001 Å
• b: 12.052 ± 0.001 Å
• c: 18.899 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2092.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No