Information card for entry 1506087

Structure parameters

• Formula: C16 H20 Br Fe N O3
• Calculated formula: C16 H20 Br Fe N O3
• SMILES: C[CH]1=[CH]2[CH]3=[CH](C4CCCN4CC(=C\Br)/C)[Fe]123(C#[O])(C#[O])C#[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: 7.3427 ± 0.0002 Å
• b: 10.3573 ± 0.0002 Å
• c: 12.6116 ± 0.0003 Å
• α: 69.111 ± 0.001°
• β: 86.301 ± 0.001°
• γ: 87.873 ± 0.001°
• Cell volume: 894.11 ± 0.04 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: 0.0716
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.179
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No