Information card for entry 2222834

Structure parameters

• Chemical name: Ethyl 2-hydroxy-5-oxo-4-phenyl-2,3,4,5- tetrahydropyrano[3,2-<i>c</i>]chromene-2-carboxylate
• Formula: C21 H18 O6
• Calculated formula: C21 H18 O6
• SMILES: O[C@@]1(Oc2c([C@@H](C1)c1ccccc1)c(=O)oc1ccccc21)C(=O)OCC.O[C@]1(Oc2c([C@H](C1)c1ccccc1)c(=O)oc1ccccc21)C(=O)OCC
• Title of publication: Ethyl 2-hydroxy-5-oxo-4-phenyl-2,3,4,5-tetrahydropyrano[3,2-<i>c</i>]chromene-2-carboxylate
• Authors of publication: Zhang, Wei; Zhang, Guangcun; Li, Bailin; Wang, Yifeng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1969
• a: 5.4988 ± 0.0002 Å
• b: 14.9975 ± 0.0005 Å
• c: 21.342 ± 0.001 Å
• α: 90°
• β: 98.5487 ± 0.0013°
• γ: 90°
• Cell volume: 1740.48 ± 0.12 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes