Information card for entry 7156467

Structure parameters

• Chemical name: 5-(diethoxyphosphoryl)isoxazole-3-carboxylic acid
• Formula: C8 H12 N O6 P
• Calculated formula: C8 H12 N O6 P
• Title of publication: Regioselective synthesis of isoxazole and 1,2,4-oxadiazole-derived phosphonates via [3 + 2] cycloaddition.
• Authors of publication: Chalyk, Bohdan A.; Sosedko, Alona S.; Volochnyuk, Dmitriy M.; Tolmachev, Andrey A.; Gavrilenko, Konstantin S.; Liashuk, Oleksandr S.; Grygorenko, Oleksandr O.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 9152 - 9164
• a: 8.2532 ± 0.0008 Å
• b: 11.5789 ± 0.0013 Å
• c: 13.3091 ± 0.0016 Å
• α: 76.209 ± 0.01°
• β: 88.157 ± 0.009°
• γ: 74.094 ± 0.009°
• Cell volume: 1187.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1456
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.879
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No