Information card for entry 4023293

Structure parameters

• Formula: C31 H27 N O2 S
• Calculated formula: C31 H27 N O2 S
• SMILES: S(=O)(=O)(N1C(C)c2ccccc2C(=C1)/C=C(/c1ccccc1)c1ccccc1)c1ccc(C)cc1
• Title of publication: One-Step Synthesis of Substituted Dihydro- and Tetrahydroisoquinolines by FeCl~3~.6H~2~O Catalyzed Intramolecular Friedel-Crafts Reaction of Benzylamino-Substituted Propargylic Alcohols
• Authors of publication: Wen Huang; Quansheng Shen; Jialiang Wang; Xigeng Zhou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 1586 - 1589
• a: 11.852 ± 0.006 Å
• b: 10.78 ± 0.005 Å
• c: 19.613 ± 0.009 Å
• α: 90°
• β: 93.954 ± 0.007°
• γ: 90°
• Cell volume: 2500 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0868
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No