Information card for entry 2225708

Structure parameters

• Chemical name: 2-[(<i>E</i>)-(3,4-Dimethylisoxazol-5-yl)iminomethyl]phenol
• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: o1nc(c(c1/N=C/c1ccccc1O)C)C
• Title of publication: 2-[(<i>E</i>)-(3,4-Dimethylisoxazol-5-yl)iminomethyl]phenol
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Asiri, Abdullah M.; Khan, Salman A.; Khan, Khalid A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o773 - o774
• a: 5.3475 ± 0.0014 Å
• b: 8.615 ± 0.002 Å
• c: 12.321 ± 0.003 Å
• α: 103.696 ± 0.005°
• β: 91.486 ± 0.005°
• γ: 94.059 ± 0.005°
• Cell volume: 549.6 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0843
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.2025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes