Information card for entry 1569480

Structure parameters

• Chemical name: ethyl (E)-3-(3-((3-(2-cyanophenyl)-2,5-dimethyl-1H-indol-1-yl)sulfonyl)-5-methylphenyl)acrylate
• Formula: C29.5 H28 N2 O4.5 S
• Calculated formula: C29.5 H28 N2 O4.5 S
• Title of publication: Macrocyclization <i>via</i> remote <i>meta</i>-selective C-H olefination using a practical indolyl template.
• Authors of publication: Zhang, Pengfei; Jiang, Zhiwei; Fan, Zhoulong; Li, Guoshuai; Ma, Qingxue; Huang, Jun; Tang, Jinghong; Xu, Xiaohua; Yu, Jin-Quan; Jin, Zhong
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 31
• Pages of publication: 8279 - 8287
• a: 21.8311 ± 0.0011 Å
• b: 8.2255 ± 0.0004 Å
• c: 29.1754 ± 0.0014 Å
• α: 90°
• β: 93.759 ± 0.004°
• γ: 90°
• Cell volume: 5227.8 ± 0.4 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1549
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No