Information card for entry 2015926

Structure parameters

• Chemical name: ethyl 6-bromo-2-oxo-2H-chromene-3-carboxylate
• Formula: C12 H9 Br O4
• Calculated formula: C12 H9 Br O4
• SMILES: Brc1cc2cc(c(=O)oc2cc1)C(=O)OCC
• Title of publication: Carbonyl‒carbonyl, carbonyl‒π and carbonyl‒halogen dipolar interactions as the directing motifs of the supramolecular structure of ethyl 6-chloro-2-oxo-2<i>H</i>-chromene-3-carboxylate and ethyl 6-bromo-2-oxo-2<i>H</i>-chromene-3-carboxylate
• Authors of publication: Rocio J. Santos-Contreras; Francisco J. Martínez-Martínez; Efrén V. García-Báez; Itzia I. Padilla-Martínez; Ana L. Peraza; Herbert Höpfl
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o239 - o242
• a: 5.8432 ± 0.0006 Å
• b: 13.2073 ± 0.0014 Å
• c: 15.6959 ± 0.0015 Å
• α: 90°
• β: 109.327 ± 0.003°
• γ: 90°
• Cell volume: 1143 ± 0.2 ų
• Cell temperature: 293 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes