Information card for entry 4023756

Structure parameters

• Chemical name: 5-(2-(2,4-Dioxopentan-3-yl)-2,3-dihydrobenzofuran-3-yl) benzene-1,2,4-tricarbonitrile
• Formula: C22 H15 N3 O3
• Calculated formula: C22 H15 N3 O3
• SMILES: N#Cc1cc([C@@H]2[C@H](Oc3c2cccc3)C(C(=O)C)C(=O)C)c(cc1C#N)C#N.N#Cc1cc([C@H]2[C@@H](Oc3c2cccc3)C(C(=O)C)C(=O)C)c(cc1C#N)C#N
• Title of publication: Photoinduced Three-Component Reactions of Tetracyanobenzene with Alkenes in the Presence of 1,3-Dicarbonyl Compounds as Nucleophiles
• Authors of publication: Zhi-Feng Lu; Yong-Miao Shen; Jia-Jun Yue; Hong-Wen Hu; Jian-Hua Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 8010 - 8015
• a: 14.361 ± 0.003 Å
• b: 8.496 ± 0.0017 Å
• c: 15.965 ± 0.003 Å
• α: 90°
• β: 107.43 ± 0.03°
• γ: 90°
• Cell volume: 1858.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1083
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.144
• Weighted residual factors for all reflections included in the refinement: 0.1901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No