Information card for entry 2230327

Structure parameters

• Common name: TIQester
• Chemical name: (1<i>S</i>,3<i>S</i>)-Methyl 2-benzyl-6,7-dimethoxy- 1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• Formula: C26 H27 N O4
• Calculated formula: C26 H27 N O4
• SMILES: O(c1cc2[C@@H](N([C@@H](Cc2cc1OC)C(=O)OC)Cc1ccccc1)c1ccccc1)C
• Title of publication: (1<i>S</i>,3<i>S</i>)-Methyl 2-benzyl-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
• Authors of publication: Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik. G.; Maguire, Glenn. E. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1403
• a: 9.7797 ± 0.0007 Å
• b: 5.4646 ± 0.0004 Å
• c: 20.6959 ± 0.0015 Å
• α: 90°
• β: 96.986 ± 0.001°
• γ: 90°
• Cell volume: 1097.82 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes