Information card for entry 7062161

Structure parameters

• Formula: C25 H16 O2 Se
• Calculated formula: C25 H16 O2 Se
• Title of publication: Synthesis of chalcogen-functionalized 4H-chromen-4-ones via cyclization/chalcogenation of alkynyl aryl ketones mediated by Selectfluor®
• Authors of publication: Anjos, Thiago; Gutterres, Elba L.; Barancelli, Daniela A.; Cargnelutti, Roberta; Godoi, Benhur; Barcellos, Thiago; Schumacher, Ricardo F.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 3
• Pages of publication: 1076 - 1080
• a: 13.835 ± 0.003 Å
• b: 16.655 ± 0.003 Å
• c: 8.597 ± 0.0018 Å
• α: 90°
• β: 107.296 ± 0.007°
• γ: 90°
• Cell volume: 1891.4 ± 0.7 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No