Information card for entry 7153183

Structure parameters

• Formula: C28 H46 Br2 Fe N2 O5
• Calculated formula: C28 H46 Br2 Fe N2 O5
• SMILES: c12[n]3c([C@@H]([OH][Fe]43([OH2])([O]3CCCC3)([n]3c1cccc3[C@H](C(C)(C)C)[OH]4)[O]1CCCC1)C(C)(C)C)ccc2.[Br-].[Br-]
• Title of publication: Highly enantioselective iron(ii)-catalyzed opening reaction of aromatic meso-epoxides with indoles.
• Authors of publication: Plancq, Baptiste; Lafantaisie, Mathieu; Companys, Simon; Maroun, Cendrella; Ollevier, Thierry
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 43
• Pages of publication: 7463 - 7466
• a: 11.1187 ± 0.0013 Å
• b: 11.1187 ± 0.0013 Å
• c: 22.218 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2378.7 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No