Information card for entry 4027632

Structure parameters

• Formula: C19 H18 Fe O7
• Calculated formula: C19 H18 Fe O7
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[CH]4=[CH]1[C]2(=[CH]3[C@@H]1[C@H]4c2c(cc(c(c2)OC)OC)CO1)OC.[Fe]123(C#[O])(C#[O])(C#[O])[CH]4=[CH]1[C]2(=[CH]3[C@H]1[C@@H]4c2c(cc(c(c2)OC)OC)CO1)OC
• Title of publication: Stereochemical Requirements of Oxidative Cyclizations in Extended Iterative Organoiron-Mediated Routes to Alkaloids
• Authors of publication: G. Richard Stephenson; Caroline Roe; Christopher E. Anson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 9684 - 9692
• a: 7.256 ± 0.0006 Å
• b: 19.1627 ± 0.0017 Å
• c: 12.7919 ± 0.0011 Å
• α: 90°
• β: 96.11 ± 0.002°
• γ: 90°
• Cell volume: 1768.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No