Information card for entry 7151176

Structure parameters

• Formula: C17 H22 Br Fe N O3
• Calculated formula: C17 H22 Br Fe N O3
• SMILES: C[CH]1=[CH]2[CH]3=[CH](C4CCCCN4CC(=C\Br)\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: 7.6829 ± 0.0003 Å
• b: 10.9941 ± 0.0004 Å
• c: 12.0958 ± 0.0004 Å
• α: 69.757 ± 0.002°
• β: 78.689 ± 0.002°
• γ: 89.592 ± 0.002°
• Cell volume: 937.92 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No