Information card for entry 2226787

Structure parameters

• Chemical name: 3,4-Dimethyl-<i>N</i>-(2,4,5-trimethoxybenzylidene)-1,2-isoxazol-5-amine
• Formula: C15 H18 N2 O4
• Calculated formula: C15 H18 N2 O4
• SMILES: O(c1c(cc(OC)c(OC)c1)/C=N/c1onc(c1C)C)C
• Title of publication: 3,4-Dimethyl-<i>N</i>-(2,4,5-trimethoxybenzylidene)-1,2-isoxazol-5-amine
• Authors of publication: Asiri, Abdullah M.; Khan, Salman A.; Tan, Kong Wai; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2019
• a: 6.6502 ± 0.0005 Å
• b: 10.9012 ± 0.0008 Å
• c: 11.2582 ± 0.0008 Å
• α: 63.463 ± 0.001°
• β: 83.078 ± 0.001°
• γ: 79.985 ± 0.001°
• Cell volume: 718.2 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes