Information card for entry 1553756

Structure parameters

• Formula: C27 H21 N O2 S2
• Calculated formula: C27 H21 N O2 S2
• SMILES: c1(c(c2ccccc2n1S(=O)(=O)c1ccc(cc1)C)Sc1ccccc1)c1ccccc1
• Title of publication: Visible light-induced tandem oxidative cyclization of 2-alkynylanilines with disulfides (diselenides) to 3-sulfenyl- and 3-selenylindoles under transition metal-free and photocatalyst-free conditions
• Authors of publication: Shi, Qing; Li, Pinhua; Zhang, Yan; Wang, Lei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 7
• Pages of publication: 1322
• a: 5.9608 ± 0.0004 Å
• b: 18.7773 ± 0.0009 Å
• c: 20.3817 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No