Information card for entry 2224549

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-7,7-dimethyl-7,8-dihydro-4<i>H</i>-1-benzopyran- 2,5(3<i>H</i>,6<i>H</i>)-dione
• Formula: C17 H17 Cl O3
• Calculated formula: C17 H17 Cl O3
• SMILES: Clc1ccc(C2CC(=O)OC3=C2C(=O)CC(C3)(C)C)cc1
• Title of publication: 4-(4-Chlorophenyl)-7,7-dimethyl-7,8-dihydro-4<i>H</i>-1-benzopyran-2,5(3<i>H</i>,6<i>H</i>)-dione
• Authors of publication: Shi, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o56
• a: 11.9005 ± 0.0012 Å
• b: 5.7971 ± 0.0008 Å
• c: 22.608 ± 0.002 Å
• α: 90°
• β: 93.972 ± 0.001°
• γ: 90°
• Cell volume: 1555.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.1109
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes