Information card for entry 1559980

Structure parameters

• Formula: C18 H15 N O3
• Calculated formula: C18 H15 N O3
• SMILES: c1(cccc2c1c(c[nH]2)C(=O)C)c1ccc(C(=O)OC)cc1
• Title of publication: C4-arylation and domino C4-arylation/3,2-carbonyl migration of indoles by tuning Pd catalytic modes: Pd(i)‒Pd(ii) catalysis vs. Pd(ii) catalysis
• Authors of publication: Cheng, Yaohang; Yu, Shijie; He, Yuhang; An, Guanghui; Li, Guangming; Yang, Zhenyu
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 3216 - 3225
• a: 5.974 ± 0.005 Å
• b: 16.697 ± 0.005 Å
• c: 14.741 ± 0.005 Å
• α: 90 ± 0.005°
• β: 91.617 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 1469.8 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No