Information card for entry 4517169

Structure parameters

• Formula: C11 H22 O2
• Calculated formula: C11 H22 O2
• SMILES: O[C@]1(CCC(C)(C)[C@H]1C)CCCO.O[C@@]1(CCC(C)(C)[C@@H]1C)CCCO
• Title of publication: Radical Philicity Inversion in Co- and Fe-Catalyzed Hydrogen-Atom-Transfer-Initiated Cyclizations of Unsaturated Acylsilanes
• Authors of publication: Wu, Bin; Zhu, Rong
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 1
• Pages of publication: 510
• a: 9.6851 ± 0.0003 Å
• b: 7.3807 ± 0.0003 Å
• c: 31.3965 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2244.31 ± 0.14 ų
• Cell temperature: 180.01 ± 0.12 K
• Ambient diffraction temperature: 180.01 ± 0.12 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1797
• Weighted residual factors for all reflections included in the refinement: 0.182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No