Information card for entry 7105673

Structure parameters

• Formula: C37 H24 O3
• Calculated formula: C37 H24 O3
• SMILES: o1c2c3ccccc3O[C@@H]3c2c(c1c1ccccc1)[C@]1(O[C@]3(c2ccccc2)c2ccccc12)c1ccccc1.o1c2c3ccccc3O[C@H]3c2c(c1c1ccccc1)[C@@]1(O[C@@]3(c2ccccc2)c2ccccc12)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: 12.6485 ± 0.0004 Å
• b: 13.5871 ± 0.0004 Å
• c: 15.645 ± 0.0005 Å
• α: 90°
• β: 94.236 ± 0.001°
• γ: 90°
• Cell volume: 2681.35 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0484
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No