Information card for entry 2238124

Structure parameters

• Chemical name: Ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate
• Formula: C11 H10 Br N O3
• Calculated formula: C11 H10 Br N O3
• SMILES: CCOC(=O)c1oc2c(c1N)cc(cc2)Br
• Title of publication: Ethyl 3-amino-5-bromo-1-benzofuran-2-carboxylate
• Authors of publication: Yamuna, A. J.; Karunakar, P.; Girija, C. R.; Vaidya, V. P.; Krishnamurthy, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o775
• a: 5.775 ± 0.005 Å
• b: 25.55 ± 0.002 Å
• c: 7.64 ± 0.001 Å
• α: 90°
• β: 98.292 ± 0.001°
• γ: 90°
• Cell volume: 1115.5 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes