Information card for entry 1539135

Structure parameters

• Formula: C20 H15 Cl N2 O3
• Calculated formula: C20 H15 Cl N2 O3
• SMILES: Clc1cc(NC(=O)c2ncccc2)c(cc1)C(=O)OCc1ccccc1
• Title of publication: Synthesis of Benzyl Esters via Functionalization of Multiple C-H Bonds by Palladium Catalysis.
• Authors of publication: Li, Danyang; Yu, Ming; Zhang, Jitan; Liu, Zhanxiang; Zhang, Yuhong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5300 - 5303
• a: 16.571 ± 0.0018 Å
• b: 5.5448 ± 0.0005 Å
• c: 20.45 ± 0.002 Å
• α: 90°
• β: 111.604 ± 0.013°
• γ: 90°
• Cell volume: 1747 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0731
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No