Information card for entry 2022245

Structure parameters

• Chemical name: (<i>E</i>)-2-{[(Isoxazol-3-yl)imino]methyl}phenol
• Formula: C10 H8 N2 O2
• Calculated formula: C10 H8 N2 O2
• SMILES: Oc1ccccc1/C=N/c1nocc1
• Title of publication: Synthesis and structures of three isoxazole-containing Schiff bases
• Authors of publication: Mason, Helen E.; Howard, Judith A. K.; Sparkes, Hazel A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 927 - 931
• a: 4.5999 ± 0.0005 Å
• b: 10.2684 ± 0.001 Å
• c: 18.711 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 883.79 ± 0.16 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes