Information card for entry 2224825

Structure parameters

• Chemical name: (4<i>R</i>)-Ethyl 4-(4-chlorophenyl)-2-hydroxy -5-oxo-2,3,4,5-tetrahydropyrano[3,2-<i>c</i>]chromene-2-carboxylate
• Formula: C21 H17 Cl O6
• Calculated formula: C21 H17 Cl O6
• SMILES: C(=O)(OCC)[C@@]1(Oc2c3ccccc3oc(=O)c2[C@@H](c2ccc(Cl)cc2)C1)O
• Title of publication: (4<i>R</i>)-Ethyl 4-(4-chlorophenyl)-2-hydroxy-5-oxo-2,3,4,5-tetrahydropyrano[3,2-<i>c</i>]chromene-2-carboxylate
• Authors of publication: Wang, Yifeng; Zhang, Wei; Xu, Xiangsheng; Zhang, Guangcun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o217
• a: 5.4818 ± 0.0003 Å
• b: 14.8358 ± 0.0007 Å
• c: 11.3403 ± 0.0006 Å
• α: 90°
• β: 94.6807 ± 0.0015°
• γ: 90°
• Cell volume: 919.2 ± 0.08 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes