Information card for entry 2240691

Structure parameters

• Chemical name: 4-Bromophenyl-2-oxo-2<i>H</i>-chromene-3-carboxylate
• Formula: C16 H9 Br O4
• Calculated formula: C16 H9 Br O4
• SMILES: Brc1ccc(OC(=O)c2cc3c(oc2=O)cccc3)cc1
• Title of publication: Crystal structure of 4-bromophenyl-2-oxo-2<i>H</i>-chromene-3-carboxylate
• Authors of publication: Devarajegowda, H. C.; Suchetan, P. A.; Srinivasa, H. T.; Sreenivasa, S.; Palakshamurthy, B. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 5
• Pages of publication: o326 - o327
• a: 16.0782 ± 0.001 Å
• b: 7.2618 ± 0.0004 Å
• c: 12.7396 ± 0.0008 Å
• α: 90°
• β: 113.311 ± 0.004°
• γ: 90°
• Cell volume: 1366.01 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes