Information card for entry 2236621

Structure parameters

• Chemical name: (<i>Z</i>)-4-Benzylidene-3-methylisoxazol-5(4<i>H</i>)-one
• Formula: C11 H9 N O2
• Calculated formula: C11 H9 N O2
• SMILES: O=C1ON=C(C\1=C\c1ccccc1)C
• Title of publication: (<i>Z</i>)-4-Benzylidene-3-methylisoxazol-5(4<i>H</i>)-one
• Authors of publication: Chandra; Srikantamurthy, N.; Jeyaseelan, S.; Umesha, K. B.; Palani, K.; Mahendra, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3091
• a: 12.144 ± 0.004 Å
• b: 6.734 ± 0.002 Å
• c: 12.333 ± 0.004 Å
• α: 90°
• β: 114.589 ± 0.005°
• γ: 90°
• Cell volume: 917.1 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0489
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes