Information card for entry 7153287

Structure parameters

• Formula: C18 H17 N O4
• Calculated formula: C18 H17 N O4
• SMILES: c1ccccc1COC(=O)N1[C@@H](C)C(=O)O[C@H]1c1ccccc1
• 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: 6.4808 ± 0.0006 Å
• b: 15.236 ± 0.0013 Å
• c: 15.7084 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1551.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0333
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No