Information card for entry 2208741

Structure parameters

• Chemical name: Ethyl 5-bromo-9-ethoxy-2-oxo-2H-pyrano[2,3-g]quinoline-8-carboxylate
• Formula: C17 H14 Br N O5
• Calculated formula: C17 H14 Br N O5
• SMILES: c12c(OCC)c(C(=O)OCC)cnc1c(Br)c1ccc(=O)oc1c2
• Title of publication: Ethyl 5-bromo-9-ethoxy-2-oxo-2<i>H</i>-pyrano[2,3-<i>g</i>]quinoline-8-carboxylate
• Authors of publication: César D. de Oliveira; Gilberto A. Romeiro; Janet M. S. Skakle; James L. Wardell; Solange M. S. V. Wardell
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1492 - o1493
• a: 7.2542 ± 0.0008 Å
• b: 19.542 ± 0.002 Å
• c: 11.2855 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1599.9 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes