Information card for entry 7245401

Structure parameters

• Formula: C54 H63 Fe3 Mn O6
• Calculated formula: C54 H63 Fe3 Mn O6
• SMILES: [Fe]12345678([c]9(C%10=[O][Mn]%11%12([O]=C(C=C(O%11)C(CC)CC)[c]%11%13[cH]%14[Fe]%15%16%17%18%19%20%11([cH]%14[cH]%15[cH]%13%16)[cH]%11[cH]%17[cH]%18[cH]%19[cH]%20%11)(OC(=CC(=[O]%12)[c]%11%12[Fe]%13%14%15%16%17%18%19([cH]%11[cH]%13[cH]%14[cH]%12%15)[cH]%11[cH]%19[cH]%18[cH]%17[cH]%16%11)C(CC)CC)OC(=C%10)C(CC)CC)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Stereoselective synthesis of the isoxazolidine ring via manganese(iii)-catalysed aminoperoxidation of unactivated alkenes using molecular oxygen in air under ambient conditions
• Authors of publication: Yamamoto, Daisuke; Hirano, Issei; Narushima, Yuki; Soga, Masayuki; Ansai, Hiromasa; Makino, Kazuishi
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 7162 - 7170
• a: 11.5777 ± 0.0002 Å
• b: 23.2895 ± 0.0004 Å
• c: 17.4903 ± 0.0003 Å
• α: 90°
• β: 92.923 ± 0.007°
• γ: 90°
• Cell volume: 4709.93 ± 0.14 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• 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: 0.1145
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No