Information card for entry 7110201

Structure parameters

• Formula: C41 H48 Cl2 Cu2 N6 O16
• Calculated formula: C41 H47.999 Cl2 Cu2 N6 O16
• Title of publication: Probing kojic acid binding to tyrosinase enzyme: insights from a model complex and QM/MM calculations
• Authors of publication: Constance Bochot; Aurelie Gouron; Luigi Bubacco; Anne Milet; Christian Philouze; Marius Reglier; Guy Serratrice; Helene Jamet; Catherine Belle
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 308
• a: 10.807 ± 0.002 Å
• b: 11.252 ± 0.002 Å
• c: 20.073 ± 0.004 Å
• α: 76.82 ± 0.03°
• β: 75.42 ± 0.03°
• γ: 85.76 ± 0.03°
• Cell volume: 2299.7 ± 0.9 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No