Information card for entry 1548111

Structure parameters

• Chemical name: 2-Allyl-3-(allylsulfinyl)-1-methyl-1H-indole
• Formula: C15 H17 N O S
• Calculated formula: C15 H17 N O S
• SMILES: S(=O)(c1c(n(c2c1cccc2)C)CC=C)CC=C
• Title of publication: Dual vicinal functionalisation of heterocycles <i>via</i> an interrupted Pummerer coupling/[3,3]-sigmatropic rearrangement cascade.
• Authors of publication: Šiaučiulis, Mindaugas; Sapmaz, Selma; Pulis, Alexander P.; Procter, David J.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 754 - 759
• a: 8.2973 ± 0.0005 Å
• b: 9.132 ± 0.0006 Å
• c: 9.7066 ± 0.0005 Å
• α: 104.937 ± 0.005°
• β: 100.291 ± 0.005°
• γ: 100.461 ± 0.005°
• Cell volume: 678.86 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0455
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No