Information card for entry 4027219

Structure parameters

• Common name: Indole
• Formula: C22 H19 N O2 S
• Calculated formula: C22 H19 N O2 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)n1c2c(cc1Cc1ccccc1)cccc2
• Title of publication: Palladium-Catalyzed Approach for the General Synthesis of (E)-2-Arylmethylidene-N-tosylindolines and (E)-2-Arylmethylidene-N-tosyl/nosyltetrahydroquinolines: Access to 2-Substituted Indoles and Quinolines
• Authors of publication: Chinmay Chowdhury; Bimolendu Das; Sanjukta Mukherjee; Basudeb Achari
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 5108 - 5119
• a: 9.8549 ± 0.001 Å
• b: 12.8504 ± 0.0013 Å
• c: 15.1652 ± 0.0015 Å
• α: 88.796 ± 0.005°
• β: 74.623 ± 0.005°
• γ: 86.501 ± 0.005°
• Cell volume: 1848.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0723
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No