Information card for entry 1506086

Structure parameters

• Formula: C19 H18 Fe N2 O6
• Calculated formula: C19 H18 Fe N2 O6
• SMILES: c1(ccc(cc1)C(=O)N1CCCC1[CH]1=[CH]2[CH]3=[CH](C)[Fe]123(C#[O])(C#[O])C#[O])N(=O)=O
• Title of publication: Stereoselective synthesis of 2-dienyl-substituted pyrrolidines using an eta4-dienetricarbonyliron complex as the stereodirecting element: Elaboration to the pyrrolizidine skeleton.
• Authors of publication: Williams, Iwan; Kariuki, Benson M.; Reeves, Keith; Cox, Liam R.
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 20
• Pages of publication: 4389 - 4392
• a: 7.2133 ± 0.0014 Å
• b: 7.3959 ± 0.0014 Å
• c: 20.115 ± 0.004 Å
• α: 83.451 ± 0.012°
• β: 83.335 ± 0.013°
• γ: 71.708 ± 0.011°
• Cell volume: 1008.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2017
• Residual factor for significantly intense reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.25
• Weighted residual factors for all reflections included in the refinement: 0.2864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No