Information card for entry 1574728

Structure parameters

• Chemical name: methyl benzo[d]isoxazole-5-carboxylate
• Formula: C9 H7 N O3
• Calculated formula: C9 H7 N O3
• Title of publication: Chemodivergent C-to-N atom swap from benzofurans to benzisoxazoles and benzoxazoles
• Authors of publication: Paschke, Ann-Sophie K.; Schiele, Stefanie; Pinard, Camille; Sandrini, Filippo; Morandi, Bill
• Journal of publication: Chemical Science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 25
• Pages of publication: 11464 - 11467
• a: 10.4696 ± 0.0003 Å
• b: 11.1571 ± 0.0003 Å
• c: 7.1041 ± 0.0002 Å
• α: 90°
• β: 108.043 ± 0.003°
• γ: 90°
• Cell volume: 789.03 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No