Information card for entry 7054665

Structure parameters

• Formula: C11 H10 N4 O3
• Calculated formula: C11 H10 N4 O3
• SMILES: c1(c(C)onc1C)N=Nc1c(cccc1)N(=O)=O
• Title of publication: New 3,4,5-trisubstituted isoxazole derivatives with potential biological properties
• Authors of publication: Bustos, Carlos; Molins, Elies; Cárcamo, Juan-Guillermo; Aguilar, Marcelo N.; Sánchez, Christian; Moreno-Villoslada, Ignacio; Nishide, Hiroyuki; Mesías-Salazar, Angela; Zarate, Ximena; Schott, Eduardo
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 6
• Pages of publication: 4295
• a: 11.765 ± 0.004 Å
• b: 11.314 ± 0.006 Å
• c: 17.774 ± 0.012 Å
• α: 90°
• β: 95.75 ± 0.04°
• γ: 90°
• Cell volume: 2354 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No