Information card for entry 4036510

Structure parameters

• Common name: 4-iodo-5-phenyl-2-(3,4,5-trimethoxybenzoyl)selenophene
• Chemical name: (4-iodo-5-phenylselenophene-2yl)(3,4,5-trimethoxybenzoyl)methanone
• Formula: C20 H17 I O4 Se
• Calculated formula: C20 H17 I O4 Se
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)c1cc(c(c2ccccc2)[se]1)I
• Title of publication: Diorganyl Dichalcogenides-Promoted Nucleophilic Closure of 1,4-Diyn-3-ols: Synthesis of 2-Benzoyl Chalcogenophenes.
• Authors of publication: Roehrs, Juliano A.; Pistoia, Renan P.; Back, Davi F.; Zeni, Gilson
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 24
• Pages of publication: 12470 - 12481
• a: 8.3426 ± 0.0003 Å
• b: 7.7556 ± 0.0003 Å
• c: 30.44 ± 0.001 Å
• α: 90°
• β: 93.011 ± 0.002°
• γ: 90°
• Cell volume: 1966.81 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No