Information card for entry 1548110

Structure parameters

• Chemical name: 2-Allyl-3-(allylsulfinyl)-1H-indole
• Formula: C14 H15 N O S
• Calculated formula: C14 H15 N O S
• SMILES: S(=O)(c1c2c([nH]c1CC=C)cccc2)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: 17.7719 ± 0.0016 Å
• b: 8.1203 ± 0.0007 Å
• c: 19.0328 ± 0.0019 Å
• α: 90°
• β: 110.633 ± 0.011°
• γ: 90°
• Cell volume: 2570.5 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1032
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No