Information card for entry 7220412

Structure parameters

• Chemical name: 3-((4-amino-3-methylisoxazol-5-yl)methyl)-3-hydroxyindolin-2-one
• Formula: C13 H13 N3 O3
• Calculated formula: C13 H13 N3 O3
• SMILES: O=C1Nc2ccccc2C1(O)Cc1onc(c1N)C
• 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: 6.3186 ± 0.0004 Å
• b: 11.7574 ± 0.0008 Å
• c: 16.3886 ± 0.0012 Å
• α: 90°
• β: 95.537 ± 0.007°
• γ: 90°
• Cell volume: 1211.83 ± 0.14 ų
• Cell temperature: 294.68 ± 0.1 K
• Ambient diffraction temperature: 294.68 ± 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: 0.1323
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No