Information card for entry 7151175

Structure parameters

• Formula: C10 H11 Fe N O4
• Calculated formula: C10 H11 Fe N O4
• SMILES: CNC(=O)[CH]1=[CH]2[CH]3=[CH](C)[Fe]123(C#[O])(C#[O])C#[O]
• Title of publication: Stereoselective synthesis of 2-dienyl-substituted piperidines using an eta4-dienetricarbonyliron complex as the stereocontrolling element in a double reductive amination cascade.
• Authors of publication: Williams, Iwan; Reeves, Keith; Kariuki, Benson M.; Cox, Liam R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 3325 - 3329
• a: 11.3721 ± 0.0014 Å
• b: 9.835 ± 0.0013 Å
• c: 20.671 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2311.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1026
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No