Information card for entry 7160272

Structure parameters

• Chemical name: 3-(N-Acetylaminomethyl)-5-bromo-benzo[c]isoxazol
• Formula: C10 H9 Br N2 O2
• Calculated formula: C10 H9 Br N2 O2
• Title of publication: Simple and versatile electrochemical synthesis of highly substituted 2,1-benzisoxazoles.
• Authors of publication: Lenhard, Marola S.; Winter, Johannes; Sandvoß, Alexander; Gálvez-Vázquez, María de Jesús; Schollmeyer, Dieter; Waldvogel, Siegfried R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 10
• Pages of publication: 2391 - 2399
• a: 8.6341 ± 0.0005 Å
• b: 9.4095 ± 0.0006 Å
• c: 13.5968 ± 0.0008 Å
• α: 72.973 ± 0.005°
• β: 80.305 ± 0.005°
• γ: 82.117 ± 0.005°
• Cell volume: 1036.6 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0508
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No