Information card for entry 2242981

Structure parameters

• Chemical name: (<i>E</i>)-2-[(2-Hydroxy-5-methoxybenzylidene)amino]benzonitrile
• Formula: C15 H12 N2 O2
• Calculated formula: C15 H12 N2 O2
• SMILES: Oc1c(/C=N/c2c(cccc2)C#N)cc(OC)cc1
• Title of publication: Crystal structure, DFT and MEP study of (<i>E</i>)-2-[(2-hydroxy-5-methoxybenzylidene)amino]benzonitrile
• Authors of publication: Faizi, Md. Serajul Haque; Dege, Necmi; Çiçek, Ceren; Agar, Erbil; Fritsky, Igor O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 7
• Pages of publication: 987 - 990
• a: 14.3173 ± 0.0011 Å
• b: 13.0633 ± 0.0009 Å
• c: 14.545 ± 0.0011 Å
• α: 90°
• β: 110.264 ± 0.006°
• γ: 90°
• Cell volume: 2552 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1342
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes