Information card for entry 7116304

Structure parameters

• Common name: a140201mor2
• Formula: C24 H22 N2 O3 S
• Calculated formula: C24 H22 N2 O3 S
• SMILES: S(=O)(=O)(/N=C/1Nc2c([C@]31[C@@H](OCC3)c1ccccc1)cccc2)c1ccc(cc1)C.S(=O)(=O)(/N=C/1Nc2c([C@@]31[C@H](OCC3)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: 6.8453 ± 0.0004 Å
• b: 11.1232 ± 0.0007 Å
• c: 14.3467 ± 0.0009 Å
• α: 95.864 ± 0.001°
• β: 94.617 ± 0.001°
• γ: 106.163 ± 0.001°
• Cell volume: 1036.91 ± 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: 0.0624
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No