Information card for entry 2224422

Structure parameters

• Chemical name: <i>N</i>'-[(<i>E</i>)-2-Hydroxybenzylidene]-5-methylisoxazole-4-carbohydrazide monohydrate
• Formula: C12 H13 N3 O4
• Calculated formula: C12 H13 N3 O4
• SMILES: n1oc(c(c1)C(=O)N/N=C/c1c(O)cccc1)C.O
• Title of publication: <i>N</i>'-[(<i>E</i>)-2-Hydroxybenzylidene]-5-methylisoxazole-4-carbohydrazide monohydrate
• Authors of publication: Jin, Yan-Xian; Yan, Zhen-Zhong; Yang, Jian-Guo; Zhong, Ai-Guo; Pan, Fu-You
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3113
• a: 12.8783 ± 0.0006 Å
• b: 11.3108 ± 0.0006 Å
• c: 8.6535 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1260.5 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.889
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes