Information card for entry 2203183

Structure parameters

• Formula: C8 H3 Cl O3
• Calculated formula: C8 H3 Cl O3
• SMILES: c12c(cc(cc1)Cl)C(=O)OC2=O
• Title of publication: 5-Chloro-2-benzofuran-1,3-dione
• Authors of publication: Zaisu Jin; Wenxi Wang; Weixiao Hu; Zhongyu Yang; Hongwei Chen; Richeng Xuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o239 - o240
• a: 6.929 ± 0.002 Å
• b: 7.854 ± 0.001 Å
• c: 14.262 ± 0.002 Å
• α: 77.69 ± 0.01°
• β: 88.09 ± 0.01°
• γ: 85.48 ± 0.02°
• Cell volume: 755.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes