Information card for entry 7204042

Structure parameters

• Formula: C12 H9 Cl2 N O3
• Calculated formula: C12 H9 Cl2 N O3
• SMILES: Clc1c(c2nocc2C(=O)CCO)c(Cl)ccc1
• Title of publication: Electrochemical and yeast-catalysed ring-opening of isoxazoles in the synthesis of analogues of the herbicide Grasp ®
• Authors of publication: Easton, Christopher J.; Heath, Graham A.; Hughes, C. Merrîcc M.; Lee, Connie K. Y.; Savage, G. Paul; Simpson, Gregory W.; Tiekink, Edward R. T.; Vuckovic, George J.; Webster, Richard D.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 10
• Pages of publication: 1168
• a: 11.131 ± 0.004 Å
• b: 25.771 ± 0.004 Å
• c: 8.699 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2495.4 ± 1.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.95
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No