Information card for entry 7151821

Structure parameters

• Formula: C21 H22 O4
• Calculated formula: C21 H22 O4
• SMILES: O=C(OC)C1(O)Oc2c(C(=C1)c1ccccc1)cc(cc2)C(C)(C)C
• Title of publication: Cascade reaction of β,γ-unsaturated α-ketoesters with phenols in trityl chloride/TFA system. Highly selective synthesis of 4-aryl-2H-chromenes and their applications.
• Authors of publication: Wu, Yan-Chao; Li, Hui-Jing; Liu, Li; Liu, Zhe; Wang, Dong; Chen, Yong-Jun
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 2868 - 2877
• a: 14.3688 ± 0.0008 Å
• b: 7.7163 ± 0.0004 Å
• c: 18.1469 ± 0.0011 Å
• α: 90°
• β: 111.567 ± 0.002°
• γ: 90°
• Cell volume: 1871.15 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 0.673
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No