Information card for entry 2228089

Structure parameters

• Chemical name: Ethyl 3-oxo-3<i>H</i>-benzo[<i>f</i>]chromene-2-carboxylate
• Formula: C16 H12 O4
• Calculated formula: C16 H12 O4
• SMILES: o1c2ccc3ccccc3c2cc(c1=O)C(=O)OCC
• Title of publication: Ethyl 3-oxo-3<i>H</i>-benzo[<i>f</i>]chromene-2-carboxylate
• Authors of publication: Vahini, M. Vindu; Devarajegowda, H. C.; Mahadevan, K. M.; Meenakshi, T. G.; Arunkashi, H. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2658
• a: 14.6716 ± 0.0011 Å
• b: 4.519 ± 0.0005 Å
• c: 19.3874 ± 0.0018 Å
• α: 90°
• β: 90.218 ± 0.007°
• γ: 90°
• Cell volume: 1285.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1644
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes