Information card for entry 7152773

Structure parameters

• Formula: C26 H19 Cl O4
• Calculated formula: C26 H19 Cl O4
• SMILES: Clc1ccc(cc1)[C@@]1(CC)C(=O)OC(=C2[C@H]1c1ccccc1OC2=O)c1ccccc1.Clc1ccc(cc1)[C@]1(CC)C(=O)OC(=C2[C@@H]1c1ccccc1OC2=O)c1ccccc1
• Title of publication: N-heterocyclic carbene-catalyzed [4 + 2] cycloaddition of ketenes and 3-aroylcoumarins: highly enantioselective synthesis of dihydrocoumarin-fused dihydropyranones.
• Authors of publication: Jian, Teng-Yue; Chen, Xiang-Yu; Sun, Li-Hui; Ye, Song
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 158 - 163
• a: 13.196 ± 0.005 Å
• b: 13.001 ± 0.004 Å
• c: 13.423 ± 0.005 Å
• α: 90°
• β: 119.437 ± 0.004°
• γ: 90°
• Cell volume: 2005.6 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1441
• Residual factor for significantly intense reflections: 0.0935
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1657
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No