Information card for entry 4023291

Structure parameters

• Formula: C30 H25 N O2 S
• Calculated formula: C30 H25 N O2 S
• SMILES: S(=O)(=O)(N1CC(=C=C(c2ccccc2)c2ccccc2)c2ccccc2C1)c1ccc(cc1)C
• 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: 10 ± 0.005 Å
• b: 10.912 ± 0.006 Å
• c: 12.122 ± 0.006 Å
• α: 88.339 ± 0.008°
• β: 72.154 ± 0.007°
• γ: 84.058 ± 0.008°
• Cell volume: 1252.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1087
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1423
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No