Information card for entry 4036127

Structure parameters

• Formula: C28 H23 N O3 S
• Calculated formula: C28 H23 N O3 S
• SMILES: n1(S(=O)(=O)c2ccc(C)cc2)c2ccccc2c(c2ccc(OC)cc2)c1c1ccccc1
• Title of publication: Metal-free synthesis of indole via NIS-mediated cascade C-N bond formation/aromatization.
• Authors of publication: Li, Yin-Long; Li, Jian; Ma, Ai-Lun; Huang, Ya-Nan; Deng, Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3841 - 3851
• a: 9.907 ± 0.002 Å
• b: 11.217 ± 0.002 Å
• c: 11.866 ± 0.002 Å
• α: 86.5 ± 0.03°
• β: 77.99 ± 0.03°
• γ: 64.1 ± 0.03°
• Cell volume: 1159.6 ± 0.5 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: 0.0959
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.135
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No