Information card for entry 7213268

Structure parameters

• Formula: C15 H16 N2 O2
• Calculated formula: C15 H16 N2 O2
• SMILES: Oc1c(cccc1O)/C=N/c1ccc(N(C)C)cc1
• 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: 10.246 ± 0.001 Å
• b: 6.106 ± 0.001 Å
• c: 20.863 ± 0.001 Å
• α: 90 ± 0.01°
• β: 90.42 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 1305.2 ± 0.3 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No