Information card for entry 2237492

Structure parameters

• Chemical name: Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-2-carboxylate
• Formula: C14 H14 Br N O5
• Calculated formula: C14 H14 Br N O5
• SMILES: CCOC(=O)Nc1c(oc2c1cc(Br)cc2)C(=O)OCC
• Title of publication: Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-2-carboxylate
• Authors of publication: Karunakar, Prashantha; Krishnamurthy, V.; Girija, C. R.; Krishna, V.; Vaidya, V. P.; Yamuna, A. J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o342
• a: 14.196 ± 0.0007 Å
• b: 4.805 ± 0.0002 Å
• c: 22.128 ± 0.001 Å
• α: 90°
• β: 90.653 ± 0.001°
• γ: 90°
• Cell volume: 1509.29 ± 0.12 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: 0.0606
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes