Information card for entry 2224458

Structure parameters

• Chemical name: (<i>Z</i>)-4-[4-(Dimethylamino)benzylidene]-3-methylisoxazol-5(4<i>H</i>)-one
• Formula: C13 H14 N2 O2
• Calculated formula: C13 H14 N2 O2
• SMILES: N1=C(C(=C\c2ccc(N(C)C)cc2)\C(=O)O1)C
• Title of publication: (<i>Z</i>)-4-[4-(Dimethylamino)benzylidene]-3-methylisoxazol-5(4<i>H</i>)-one
• Authors of publication: Cheng, Qingfang; Wang, Qi-fa; Liu, Li-sha; Zhang, Jun-lei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3074
• a: 6.4201 ± 0.001 Å
• b: 7.8239 ± 0.0012 Å
• c: 12.1901 ± 0.0015 Å
• α: 100.272 ± 0.002°
• β: 97.319 ± 0.001°
• γ: 101.461 ± 0.002°
• Cell volume: 582.01 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1434
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes