Information card for entry 7115268

Structure parameters

• Formula: C30 H40 Br2 Cl Fe N2 O2
• Calculated formula: C30 H40 Br2 Cl Fe N2 O2
• SMILES: [Fe]123(Cl)Oc4c(C[N]52CCC[C@@H]5[C@@H]2[N]3(Cc3cc(Br)cc(c3O1)C(C)(C)C)CCC2)cc(Br)cc4C(C)(C)C
• Title of publication: Iron(III)-salan complexes catalysed highly enantioselective fluorination and hydroxylation of beta-keto esters and N-Boc oxindoles
• Authors of publication: Xin Gu; Yan Zhang; Zhen-Jiang Xu; Chi-Ming Che
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7870
• a: 9.9311 ± 0.0011 Å
• b: 14.3912 ± 0.0016 Å
• c: 22.008 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3145.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0847
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No