Information card for entry 2234435

Structure parameters

• Chemical name: (<i>E</i>)-Benzaldehyde <i>O</i>-{[3-(pyridin-3-yl)isoxazol-5-yl]methyl}oxime
• Formula: C16 H13 N3 O2
• Calculated formula: C16 H13 N3 O2
• SMILES: O(/N=C/c1ccccc1)Cc1onc(c1)c1cccnc1
• Title of publication: (<i>E</i>)-Benzaldehyde <i>O</i>-{[3-(pyridin-3-yl)isoxazol-5-yl]methyl}oxime
• Authors of publication: Moreno-Fuquen, Rodolfo; Loaiza, Alix Elena; Diaz-Velandia, John; Kennedy, Alan R.; Morrison, Catriona A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1080
• a: 19.364 ± 0.012 Å
• b: 4.459 ± 0.003 Å
• c: 31.775 ± 0.019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2744 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes