Information card for entry 1546724

Structure parameters

• Chemical name: 2-(4-Chlorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
• Formula: C15 H9 Cl O3
• Calculated formula: C15 H9 Cl O3
• SMILES: Clc1ccc(C2Oc3c(C(=O)C=2O)cccc3)cc1
• Title of publication: 2-(4-Chlorophenyl)-3-hydroxy-4<i>H</i>-chromen-4-one
• Authors of publication: Zingales, Sarah; Padgett, Clifford
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 7
• Pages of publication: x170996
• a: 13.267 ± 0.007 Å
• b: 5.105 ± 0.0018 Å
• c: 18.866 ± 0.009 Å
• α: 90°
• β: 109.67 ± 0.02°
• γ: 90°
• Cell volume: 1203.2 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No