Information card for entry 4034574

Structure parameters

• Formula: C16 H13 Cl N2 O4
• Calculated formula: C16 H13 Cl N2 O4
• Title of publication: Regioselective Chlorolactonization of Styrene-Type Carboxylic Esters and Amides via PhICl₂-Mediated Oxidative C-O/C-Cl Bond Formations.
• Authors of publication: Xing, Linlin; Zhang, Yong; Zhang, Yilin; Ai, Zhenkang; Li, Xuemin; Du, Yunfei; Deng, Jun; Zhao, Kang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13832 - 13840
• a: 16.2705 ± 0.0002 Å
• b: 23.0829 ± 0.0003 Å
• c: 16.4391 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6174.04 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No