Information card for entry 2018018

Structure parameters

• Common name: TIQdiphenylmethoxy
• Chemical name: (1<i>R</i>,3<i>S</i>)-6,7-dimethoxy-3-(methoxydiphenylmethyl)-1-phenyl- 1,2,3,4-tetrahydroisoquinoline
• Formula: C31 H31 N O3
• Calculated formula: C31 H31 N O3
• SMILES: O(c1cc2[C@H](N[C@@H](Cc2cc1OC)C(OC)(c1ccccc1)c1ccccc1)c1ccccc1)C
• Title of publication: Optically active diaryl tetrahydroisoquinoline derivatives
• Authors of publication: Naicker, Tricia; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o100 - o103
• a: 11.4071 ± 0.0014 Å
• b: 6.475 ± 0.0008 Å
• c: 16.961 ± 0.002 Å
• α: 90°
• β: 101.707 ± 0.002°
• γ: 90°
• Cell volume: 1226.7 ± 0.3 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: 0.0528
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes