Information card for entry 1507158

Structure parameters

• Formula: C23 H23 N O3 S
• Calculated formula: C23 H23 N O3 S
• SMILES: C1c2c(CC(c3ccc(cc3)OC)N1S(=O)(=O)c1ccc(cc1)C)cccc2
• Title of publication: Concise Route to 3-Arylisoquinoline Skeleton by Lewis Acid Catalyzed C(sp(3))-H Bond Functionalization and Its Application to Formal Synthesis of (±)-Tetrahydropalmatine.
• Authors of publication: Mori, Keiji; Kawasaki, Taro; Akiyama, Takahiko
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1436 - 1439
• a: 14.679 ± 0.002 Å
• b: 8.9013 ± 0.0013 Å
• c: 15.868 ± 0.002 Å
• α: 90°
• β: 110.299 ± 0.002°
• γ: 90°
• Cell volume: 1944.6 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No