Information card for entry 7154928

Structure parameters

• Chemical name: 3g
• Formula: C36 H29 Cl2 N O4 S
• Calculated formula: C36 H29 Cl2 N O4 S
• SMILES: C1(C=C(c2cc(c(cc2N1S(=O)(=O)c1ccc(cc1)C)OC)OC)c1ccccc1)(c1ccc(cc1)Cl)c1ccc(cc1)Cl
• Title of publication: Synthesis of polysubstituted 1,2-dihydroquinolines and indoles via cascade reactions of arylamines and propargylic alcohols catalyzed by FeCl3·6H2O.
• Authors of publication: Shao, Min; Wu, Yunjun; Feng, Zhijun; Gu, Xiaoxia; Wang, Shaoyin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 2515 - 2521
• a: 15.109 ± 0.003 Å
• b: 14.423 ± 0.003 Å
• c: 17.631 ± 0.004 Å
• α: 90°
• β: 106.507 ± 0.003°
• γ: 90°
• Cell volume: 3683.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No