Information card for entry 7220410

Structure parameters

• Chemical name: 3-hydroxy-3-((3-methyl-4-nitroisoxazol-5-yl)methyl)indolin-2-one
• Formula: C13 H11 N3 O5
• Calculated formula: C13 H11 N3 O5
• SMILES: c12c([C@](C(=O)N2)(Cc2c(c(C)no2)N(=O)=O)O)cccc1
• Title of publication: “On water” direct catalytic vinylogous Henry (nitroaldol) reactions of isatins for the efficient synthesis of isoxazole substituted 3-hydroxyindolin-2-ones
• Authors of publication: Zhang, Yong; Wei, Biao-Wen; Lin, Hui; Zhang, Ling; Liu, Jin-Xiang; Luo, Hai-Qing; Fan, Xiao-Lin
• Journal of publication: Green Chem.
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 3266
• a: 8.6065 ± 0.0001 Å
• b: 7.1858 ± 0.0001 Å
• c: 11.184 ± 0.0002 Å
• α: 90°
• β: 110.985 ± 0.001°
• γ: 90°
• Cell volume: 645.794 ± 0.017 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No