Information card for entry 7105670

Structure parameters

• Formula: C38 H28 O2
• Calculated formula: C38 H28 O2
• SMILES: O1[C@@]2(c3c(oc(c3[C@@H]([C@]1(c1c2cccc1)c1ccccc1)c1ccccc1)C)c1ccccc1)c1ccccc1.O1[C@]2(c3c(oc(c3[C@H]([C@@]1(c1c2cccc1)c1ccccc1)c1ccccc1)C)c1ccccc1)c1ccccc1
• Title of publication: Exo/endo selectivity-control in Lewis-acid catalyzed tandem heterocyclization/formal [4+3] cycloaddition: synthesis of polyheterocycles from 2-(1-alkynyl)-2-alken-1-ones and 1,3-diphenylisobenzofuran
• Authors of publication: Hongyin Gao; Xingxing Wu; Junliang Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2010
• Journal volume: 46
• Pages of publication: 8764
• a: 20.514 ± 0.0006 Å
• b: 14.3651 ± 0.0004 Å
• c: 9.3329 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2750.27 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No