Information card for entry 4027634

Structure parameters

• Formula: C20 H22 Fe O7
• Calculated formula: C20 H22 Fe O7
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[CH]4=[C]1([CH]2=[CH]3C(OC)C4)c1c(cc(c(c1)OC)OC)COC
• 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: 21.2199 ± 0.0013 Å
• b: 10.4053 ± 0.0007 Å
• c: 18.6446 ± 0.0012 Å
• α: 90°
• β: 108.283 ± 0.001°
• γ: 90°
• Cell volume: 3908.9 ± 0.4 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: 0.0525
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No