Information card for entry 1553607

Structure parameters

• Common name: 2-((3-benzoylisoxazol-5-yl)methyl)isoindoline-1,3-dione
• Formula: C19 H12 N2 O4
• Calculated formula: C19 H12 N2 O4
• SMILES: o1nc(cc1CN1C(=O)c2c(C1=O)cccc2)C(=O)c1ccccc1
• Title of publication: Copper nitrate-mediated chemo- and regioselective annulation from two different alkynes: a direct route to isoxazoles
• Authors of publication: Li, Yingying; Gao, Mingchun; Liu, Bingxin; Xu, Bin
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 445
• a: 8.066 ± 0.008 Å
• b: 8.242 ± 0.008 Å
• c: 12.157 ± 0.013 Å
• α: 92.727 ± 0.013°
• β: 102.604 ± 0.012°
• γ: 98.233 ± 0.011°
• Cell volume: 778 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0515
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No