Information card for entry 4033163

Structure parameters

• Formula: C20 H17 Cl N2 O2 S2
• Calculated formula: C20 H17 Cl N2 O2 S2
• SMILES: Clc1ccc(S(=O)(=O)Nc2n(c3ccccc3c2c2sc(cc2)C)C)cc1
• Title of publication: TfOH-Catalyzed Reaction between 3-Diazoindolin-2-imines and Electron-Rich Arenes: Access to 3-Aryl-2-aminoindoles.
• Authors of publication: Qi, Jie; Wang, Zaibin; Lang, Bo; Lu, Ping; Wang, Yanguang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 23
• Pages of publication: 12640 - 12646
• a: 8.1156 ± 0.0007 Å
• b: 11.1455 ± 0.001 Å
• c: 11.5815 ± 0.0009 Å
• α: 90.642 ± 0.007°
• β: 105.03 ± 0.007°
• γ: 107.641 ± 0.008°
• Cell volume: 959.56 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No