Information card for entry 2243473

Structure parameters

• Chemical name: 2-[(2-Hydroxy-5-methylbenzylidene)amino]benzonitrile
• Formula: C15 H12 N2 O
• Calculated formula: C15 H12 N2 O
• SMILES: C(#N)c1ccccc1/N=C/c1c(ccc(c1)C)O
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[(2-hydroxy-5-methylbenzylidene)amino]benzonitrile
• Authors of publication: Faizi, Md. Serajul Haque; Cinar, Emine Berrin; Aydin, Alev Sema; Agar, Erbil; Dege, Necmi; Mashrai, Ashraf
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 8
• Pages of publication: 1195 - 1200
• a: 7.8139 ± 0.0003 Å
• b: 27.047 ± 0.001 Å
• c: 11.7683 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2487.14 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes