Information card for entry 2233551

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Chlorophenyl)-1-(5-hydroxy-2,2-dimethyl-2<i>H</i>- chromen-6-yl)prop-2-en-1-one
• Formula: C20 H17 Cl O3
• Calculated formula: C20 H17 Cl O3
• SMILES: Clc1ccc(cc1)/C=C/C(=O)c1ccc2c(c1O)C=CC(O2)(C)C
• Title of publication: (<i>E</i>)-3-(4-Chlorophenyl)-1-(5-hydroxy-2,2-dimethyl-2<i>H</i>-chromen-6-yl)prop-2-en-1-one
• Authors of publication: Tang, Jie; Chen, Jin-ying; Jiang, Ling-qun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o278
• a: 11.0641 ± 0.0007 Å
• b: 9.8255 ± 0.0005 Å
• c: 30.7834 ± 0.0014 Å
• α: 90°
• β: 91.177 ± 0.004°
• γ: 90°
• Cell volume: 3345.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 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: 0.1002
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes