Information card for entry 2243241

Structure parameters

• Chemical name: (<i>E</i>)-2-{[(3-Chlorophenyl)imino]methyl}-6-methylphenol
• Formula: C14 H12 Cl N O
• Calculated formula: C14 H12 Cl N O
• SMILES: Clc1cccc(c1)/N=C/c1cccc(c1O)C
• Title of publication: Crystal structure, DFT and MEP study of (<i>E</i>)-2-{[(3-chlorophenyl)imino]methyl}-6-methylphenol
• Authors of publication: Saraçoğlu, Hanife; Doğan, Onur Erman; Ağar, Tuğgan; Dege, Necmi; Iskenderov, Turganbay S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 2
• Pages of publication: 141 - 144
• a: 14.0717 ± 0.0008 Å
• b: 6.4811 ± 0.0004 Å
• c: 26.767 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2441.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0493
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes