Information card for entry 7160702

Structure parameters

• Formula: C17 H22 N2 O4
• Calculated formula: C17 H22 N2 O4
• Title of publication: Oxidative rearrangement of indoles mediated by 2-bromoethanol and hydrogen peroxide to access spirooxindoles.
• Authors of publication: Xiao, Dan; Shi, Haofeng; He, Jiaxin; Yang, Kaiyue; Yin, Dongxue; Wang, Zhijian; Gao, Yingjie; Du, Yunfei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 37
• Pages of publication: 8479 - 8486
• a: 21.8864 ± 0.0007 Å
• b: 5.8178 ± 0.0002 Å
• c: 25.8026 ± 0.001 Å
• α: 90°
• β: 106.691 ± 0.004°
• γ: 90°
• Cell volume: 3147 ± 0.2 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0571
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No