Information card for entry 7152557

Structure parameters

• Formula: C20 H22 Br N O3
• Calculated formula: C20 H22 Br N O3
• SMILES: BrCc1cccc(C[C@]2(c3ccccc3)C(=O)O[C@@H](C(C)(C)C)O2)n1
• Title of publication: Investigating the oxidation of alkenes by non-heme iron enzyme mimics.
• Authors of publication: Barry, Sarah M.; Mueller-Bunz, Helge; Rutledge, Peter J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 36
• Pages of publication: 7372 - 7381
• a: 9.8965 ± 0.0017 Å
• b: 8.9206 ± 0.0015 Å
• c: 11.355 ± 0.002 Å
• α: 90°
• β: 113.274 ± 0.002°
• γ: 90°
• Cell volume: 920.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No