Information card for entry 7220411

Structure parameters

• Chemical name: 3-(1-(3-ethyl-4-nitroisoxazol-5-yl)ethyl)-3-hydroxy-5-methoxyindolin-2-one
• Formula: C16 H17 N3 O6
• Calculated formula: C16 H17 N3 O6
• SMILES: c1c(ccc2c1[C@@]([C@H](c1c(c(CC)no1)N(=O)=O)C)(C(=O)N2)O)OC.c1c(ccc2c1[C@]([C@@H](c1c(c(CC)no1)N(=O)=O)C)(C(=O)N2)O)OC
• 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: 13.5271 ± 0.0006 Å
• b: 7.4112 ± 0.0003 Å
• c: 16.501 ± 0.0008 Å
• α: 90°
• β: 94.763 ± 0.001°
• γ: 90°
• Cell volume: 1648.55 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1505
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No