Information card for entry 1567038

Structure parameters

• Formula: C29 H22 Cl N O
• Calculated formula: C29 H22 Cl N O
• SMILES: Clc1cnc(c2c3C(=C(c4ccccc4)CC4(c3c(OC4)cc2)C)c2ccccc2)cc1
• Title of publication: RhodiumIII-catalyzed remote difunctionalization of arenes assisted by a relay directing group
• Authors of publication: Sun, Lincong; Zhao, Yuyao; Liu, Bingxian; Chang, Junbiao; Li, Xingwei
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 24
• Pages of publication: 7347 - 7354
• a: 16.7731 ± 0.0003 Å
• b: 7.1332 ± 0.0002 Å
• c: 19.2367 ± 0.0004 Å
• α: 90°
• β: 104.828 ± 0.002°
• γ: 90°
• Cell volume: 2224.95 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0608
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No