Information card for entry 7156367

Structure parameters

• Formula: C17 H10 Cl F2 N O2
• Calculated formula: C17 H10 Cl F2 N O2
• Title of publication: Synthesis of 2-substituted 3-chlorobenzofurans via TMSCl-mediated nucleophilic annulation of isatin-derived propargylic alcohols.
• Authors of publication: Sun, Zhou; Xiang, Kuirong; Tao, Hua; Guo, Liqun; Li, Ying
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 33
• Pages of publication: 6133 - 6139
• a: 8.1375 ± 0.0004 Å
• b: 8.1375 ± 0.0004 Å
• c: 22.67 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1501.18 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No