Information card for entry 2229556

Structure parameters

• Chemical name: Ethyl 5-bromo-1-benzofuran-2-carboxylate
• Formula: C11 H9 Br O3
• Calculated formula: C11 H9 Br O3
• SMILES: Brc1ccc2oc(cc2c1)C(=O)OCC
• Title of publication: Ethyl 5-bromo-1-benzofuran-2-carboxylate
• Authors of publication: Abdel-Aziz, Hatem A.; Bari, Ahmed; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o696
• a: 3.8869 ± 0.0003 Å
• b: 23.78 ± 0.002 Å
• c: 11.082 ± 0.0007 Å
• α: 90°
• β: 96.905 ± 0.008°
• γ: 90°
• Cell volume: 1016.89 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0713
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes