Information card for entry 7153069

Structure parameters

• Formula: C21 H18 O5
• Calculated formula: C21 H18 O5
• SMILES: c1(c(O)c2ccccc2c2O[C@H]([C@H](c12)c1ccccc1)OC)C(=O)OC.c1(c(O)c2ccccc2c2O[C@@H]([C@@H](c12)c1ccccc1)OC)C(=O)OC
• Title of publication: A novel and efficient synthesis of diverse dihydronaphtho[1,2-b]furans using the ceric ammonium nitrate-catalyzed formal [3 + 2] cycloaddition of 1,4-naphthoquinones to olefins and its application to furomollugin.
• Authors of publication: Xia, Likai; Lee, Yong Rok
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 36
• Pages of publication: 6097 - 6107
• a: 11.6513 ± 0.0011 Å
• b: 10.1496 ± 0.0009 Å
• c: 14.4797 ± 0.0014 Å
• α: 90°
• β: 102.588 ± 0.002°
• γ: 90°
• Cell volume: 1671.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1596
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No