Information card for entry 2224453

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-2,5-dione
• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: COc1ccc(cc1)[C@H]1CC(=O)OC2=C1C(=O)CC(C2)(C)C
• Title of publication: 4-(4-Methoxyphenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydrochromene-2,5-dione
• Authors of publication: Shi, Hao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3216
• a: 5.9793 ± 0.0006 Å
• b: 11.7371 ± 0.0012 Å
• c: 22.565 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1583.6 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes