Information card for entry 2234042

Structure parameters

• Chemical name: 4-Chlorophenyl 2-oxo-2<i>H</i>-chromene-3-carboxylate
• Formula: C16 H9 Cl O4
• Calculated formula: C16 H9 Cl O4
• SMILES: Clc1ccc(OC(=O)c2c(=O)oc3c(c2)cccc3)cc1
• Title of publication: 4-Chlorophenyl 2-oxo-2<i>H</i>-chromene-3-carboxylate
• Authors of publication: Guo, Xiao-Qiang; Yan, Jun; Gan, Ya; Song, Qin; Gou, Xiao-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o574
• a: 15.7586 ± 0.0006 Å
• b: 7.0694 ± 0.0002 Å
• c: 12.7167 ± 0.0006 Å
• α: 90°
• β: 113.037 ± 0.005°
• γ: 90°
• Cell volume: 1303.71 ± 0.1 ų
• Cell temperature: 135 ± 1 K
• Ambient diffraction temperature: 135 ± 1 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: 0.0584
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes