Information card for entry 7159058

Structure parameters

• Formula: C27 H20 O3
• Calculated formula: C27 H20 O3
• SMILES: O1C(=O)C(=C[C@@H]1[C@H](CC(=O)c1ccccc1)C#Cc1ccccc1)c1ccccc1.O1C(=O)C(=C[C@H]1[C@@H](CC(=O)c1ccccc1)C#Cc1ccccc1)c1ccccc1
• Title of publication: Copper-catalyzed multicomponent assembly of γ-butenolides <i>via</i> the interception of carbonyl ylides with iminium ions.
• Authors of publication: Zhang, Mengchu; Yu, Sifan; Hua, Ruyu; Zhang, Dan; Qiu, Huang; Hu, Wenhao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 4
• Pages of publication: 783 - 788
• a: 23.368 ± 0.0005 Å
• b: 13.3744 ± 0.0003 Å
• c: 12.7991 ± 0.0003 Å
• α: 90°
• β: 95.115 ± 0.002°
• γ: 90°
• Cell volume: 3984.21 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No