Information card for entry 2243570

Structure parameters

• Chemical name: (<i>E</i>)-4-Methyl-2-{[(2-methyl-3-nitrophenyl)imino]methyl}phenol
• Formula: C15 H14 N2 O3
• Calculated formula: C15 H14 N2 O3
• SMILES: c1(cc(c(cc1)O)/C=N/c1c(c(ccc1)N(=O)=O)C)C
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT studies of (<i>E</i>)-4-methyl-2-{[(2-methyl-3-nitrophenyl)imino]methyl}phenol
• Authors of publication: Cinar, Emine Berrin; Faizi, Md. Serajul Haque; Yagci, Nermin Kahveci; Dogan, Onur Erman; 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: 10
• Pages of publication: 1551 - 1556
• a: 7.3925 ± 0.0003 Å
• b: 15.4082 ± 0.0006 Å
• c: 23.575 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2685.31 ± 0.18 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: 0.0781
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes