Information card for entry 7160916

Structure parameters

• Formula: C23.5 H18 Cl N O3
• Calculated formula: C23.5 H18 Cl N O3
• Title of publication: TBAI-catalyzed C-H bond activation to construct the C_(sp3)-O bond in water: synthesis of indole-3-carboxylic-α-esters under metal-free conditions.
• Authors of publication: Zhang, Xinyuan; Sun, Yufang; Qu, Yujie; Xie, Shengxing; Yang, Fuchun; Wang, Chengyu; Du, Jiawen; Zhu, Xiaofeng; Kong, Lingkai; Wang, Neng-Fei
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 47
• Pages of publication: 10674 - 10678
• a: 9.222 ± 0.003 Å
• b: 10.291 ± 0.003 Å
• c: 12.395 ± 0.004 Å
• α: 92.926 ± 0.009°
• β: 110.642 ± 0.009°
• γ: 98.522 ± 0.009°
• Cell volume: 1081.9 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No