Information card for entry 4026533

Structure parameters

• Common name: phenyl phenylselenyl isochromen
• Chemical name: 3-phenyl-4-(phenylselenyl)-1H-isochromen-1-one
• Formula: C21 H14 O2 Se
• Calculated formula: C21 H14 O2 Se
• SMILES: [Se](c1ccccc1)c1c(oc(=O)c2c1cccc2)c1ccccc1
• Title of publication: Regioselective Synthesis of Isochromenones by Iron(III)/PhSeSePh-Mediated Cyclization of 2-Alkynylaryl Esters
• Authors of publication: Adriane Sperança; Benhur Godoi; Simone Pinton; Davi F. Back; Paulo H. Menezes; Gilson Zeni
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 6789 - 6797
• a: 5.9088 ± 0.0001 Å
• b: 8.2275 ± 0.0001 Å
• c: 8.8385 ± 0.0002 Å
• α: 94.299 ± 0.001°
• β: 102.726 ± 0.001°
• γ: 93.867 ± 0.001°
• Cell volume: 416.386 ± 0.013 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No