Information card for entry 7152558

Structure parameters

• Formula: C32 H32 N2 O3
• Calculated formula: C32 H32 N2 O3
• SMILES: [C@@H]1(C(C)(C)C)OC(=O)[C@@](O1)(c1ccccc1)Cc1nc(ccc1)CN(c1ccccc1)c1ccccc1
• 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: 10.0288 ± 0.0013 Å
• b: 15.96 ± 0.002 Å
• c: 16.609 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2658.4 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• 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: 0.0297
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No