Information card for entry 7213266

Structure parameters

• Formula: C8 H9 N O2
• Calculated formula: C8 H9 N O2
• SMILES: O=C1C(O)=CC=C/C1=C/NC
• Title of publication: Tautomerism in Schiff bases derived from 3-hydroxysalicylaldehyde. Combined X-ray diffraction, solution and solid state NMR study
• Authors of publication: Pizzala, Helene; Carles, Micheline; Stone, William E. E.; Thevand, Andre
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 935
• a: 6.855 ± 0.001 Å
• b: 7.551 ± 0.001 Å
• c: 14.622 ± 0.001 Å
• α: 80.66 ± 0.01°
• β: 88.46 ± 0.01°
• γ: 87.17 ± 0.01°
• Cell volume: 745.78 ± 0.16 ų
• Cell temperature: 298 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: 0.056
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.063
• Goodness-of-fit parameter for all reflections: 0.976
• Goodness-of-fit parameter for significantly intense reflections: 1.023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No