Information card for entry 7160018

Structure parameters

• Formula: C36 H26 N2 S
• Calculated formula: C36 H26 N2 S
• Title of publication: In(OTf)₃-catalyzed formal (4 + 3) cycloaddition reactions of 3-benzylideneindoline-2-thiones with 2-indolylmethanols.
• Authors of publication: Wang, Xue-Long; Yang, Yi; Jiang, Yan
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2024
• Journal volume: 22
• Journal issue: 29
• Pages of publication: 5902 - 5906
• a: 14.1166 ± 0.0001 Å
• b: 13.1507 ± 0.0001 Å
• c: 14.1709 ± 0.0001 Å
• α: 90°
• β: 98.716 ± 0.001°
• γ: 90°
• Cell volume: 2600.35 ± 0.03 ų
• Cell temperature: 100 ± 0.16 K
• Ambient diffraction temperature: 100 ± 0.16 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No