Information card for entry 7153286

Structure parameters

• Formula: C25 H23 Br N2 O4
• Calculated formula: C25 H23 Br N2 O4
• SMILES: BrCc1nc(ccc1)C[C@]1(C)C(=O)O[C@@H](c2ccccc2)N1C(=O)OCc1ccccc1
• Title of publication: Design and synthesis of a tetradentate '3-amine-1-carboxylate' ligand to mimic the metal binding environment at the non-heme iron(II) oxidase active site.
• Authors of publication: Dungan, Victoria J.; Ortin, Yannick; Mueller-Bunz, Helge; Rutledge, Peter J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2010
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1666 - 1673
• a: 10.0994 ± 0.0011 Å
• b: 10.1912 ± 0.0011 Å
• c: 11.641 ± 0.0012 Å
• α: 91.432 ± 0.002°
• β: 94.023 ± 0.002°
• γ: 95.126 ± 0.002°
• Cell volume: 1189.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No