Information card for entry 7116303

Structure parameters

• Common name: a131207mor1
• Formula: C22 H18 N2 O2 S
• Calculated formula: C22 H18 N2 O2 S
• SMILES: S(=O)(=O)(/N=C1\Nc2c(/C1=C\c1ccccc1)cccc2)c1ccc(cc1)C
• Title of publication: Regioselective Csp(2)-H dual functionalization of indoles using hypervalent iodine(iii): bromo-amination via 1,3-migration of imides on indolyl(phenyl)iodonium imides.
• Authors of publication: Moriyama, Katsuhiko; Ishida, Kazuma; Togo, Hideo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2273 - 2276
• a: 9.9285 ± 0.0007 Å
• b: 10.1079 ± 0.0007 Å
• c: 10.4705 ± 0.0007 Å
• α: 66.69 ± 0.001°
• β: 76.007 ± 0.001°
• γ: 89.854 ± 0.001°
• Cell volume: 931.25 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No