Information card for entry 2017356

Structure parameters

• Chemical name: (<i>E</i>)-2-[(4-Chlorophenyl)iminomethyl]-5-methoxyphenol
• Formula: C14 H12 Cl N O2
• Calculated formula: C14 H12 Cl N O2
• SMILES: c1(ccc(cc1)Cl)/N=C/c1c(cc(cc1)OC)O
• Title of publication: (<i>E</i>)-2-[(4-Chlorophenyl)iminomethyl]-5-methoxyphenol and (<i>E</i>)-2-[(2-chlorophenyl)iminomethyl]-5-methoxyphenol: X-ray and DFT-calculated structures
• Authors of publication: Koşar, Başak; Albayrak, Çigdem; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o517 - o520
• a: 5.5859 ± 0.0006 Å
• b: 8.9617 ± 0.0006 Å
• c: 25.333 ± 0.003 Å
• α: 90°
• β: 93.88 ± 0.009°
• γ: 90°
• Cell volume: 1265.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0697
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes