Information card for entry 7152848

Structure parameters

• Formula: C33 H28 O4
• Calculated formula: C33 H28 O4
• SMILES: [C@@H]1([C@@H](C(=Cc2c1cc(c(c2)OC)OC)C(=O)c1ccccc1)c1ccc(cc1)C)C(=O)c1ccccc1.[C@H]1([C@H](C(=Cc2c1cc(c(c2)OC)OC)C(=O)c1ccccc1)c1ccc(cc1)C)C(=O)c1ccccc1
• Title of publication: Indium triflate-catalysed Diels-Alder reactions of isochromenylium cations with enones.
• Authors of publication: Selvi, Thangavel; Srinivasan, Kannupal
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2162 - 2167
• a: 13.3763 ± 0.0002 Å
• b: 18.3674 ± 0.0002 Å
• c: 10.6707 ± 0.0001 Å
• α: 90°
• β: 98.939 ± 0.001°
• γ: 90°
• Cell volume: 2589.82 ± 0.05 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No