Information card for entry 7151864

Structure parameters

• Formula: C14 H13 Br Fe O7
• Calculated formula: C14 H13 Br Fe O7
• SMILES: [Fe]123(C#[O])(C#[O])(C#[O])[C]4(Br)[C@H]5OC(O[C@]5([CH]3=[CH]2[CH]1=4)C(=O)OC)(C)C
• Title of publication: Expanding the chiral pool: oxidation of meta-bromobenzoic acid by R. eutrophus B9 allows access to new reaction manifolds.
• Authors of publication: Griffen, Julia A.; Le Coz, Amélie M; Kociok-Köhn, Gabriele; Khan, Monika Ali; Stewart, Alan J. W.; Lewis, Simon E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 3920 - 3928
• a: 8.6252 ± 0.0003 Å
• b: 8.6773 ± 0.0003 Å
• c: 43.7286 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3272.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No