Information card for entry 2241985

Structure parameters

• Chemical name: 2-Oxo-2<i>H</i>-chromen-3-yl 4-chlorobenzoate
• Formula: C16 H9 Cl O4
• Calculated formula: C16 H9 Cl O4
• SMILES: c1(=O)c(cc2ccccc2o1)OC(=O)c1ccc(cc1)Cl
• Title of publication: Crystal structure of 2-oxo-2<i>H</i>-chromen-3-yl 4-chlorobenzoate and Hirshfeld surface analysis
• Authors of publication: Ziki, Eric; Sosso, Siaka; Mansilla-Koblavi, Frédérica; Djandé, Abdoulaye; Kakou-Yao, Rita
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 1
• Pages of publication: 45 - 47
• a: 6.7866 ± 0.0004 Å
• b: 7.1789 ± 0.0003 Å
• c: 14.0981 ± 0.0005 Å
• α: 94.098 ± 0.003°
• β: 93.461 ± 0.004°
• γ: 106.154 ± 0.004°
• Cell volume: 655.75 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes