Information card for entry 1572173

Structure parameters

• Formula: C28 H46 N2 O4
• Calculated formula: C28 H46 N2 O4
• Title of publication: Intermolecular radical oxyalkylation of arynes with alkenes and TEMPO.
• Authors of publication: Bhattacharya, Debkanta; Scherübl, Maximilian; Daniliuc, Constantin G.; Studer, Armido
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 34
• Pages of publication: 13712 - 13716
• a: 11.4757 ± 0.0002 Å
• b: 7.6251 ± 0.0002 Å
• c: 30.9076 ± 0.0007 Å
• α: 90°
• β: 99.557 ± 0.001°
• γ: 90°
• Cell volume: 2666.98 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: single crystal
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No