Information card for entry 7159057

Structure parameters

• Chemical name: 3-(2-chlorophenyl)-5-(5-oxo-1,5-diphenylpent-1-yn-3-yl)furan-2(5H)-one
• Formula: C27 H19 Cl O3
• Calculated formula: C27 H19 Cl O3
• 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: 9.4913 ± 0.0002 Å
• b: 11.5055 ± 0.0002 Å
• c: 19.8764 ± 0.0004 Å
• α: 90°
• β: 95.697 ± 0.002°
• γ: 90°
• Cell volume: 2159.82 ± 0.07 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0723
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No