Information card for entry 2221717

Structure parameters

• Chemical name: (<i>Z</i>)-6-[(5-Chloro-2-hydroxyanilino)methylene]-4-methoxycyclohexa- 2,4-dienone 0.25-hydrate
• Formula: C28 H24.5 Cl N O3.125
• Calculated formula: C14 H12.25 Cl N O3.125
• SMILES: COC1=C/C(=C/Nc2cc(Cl)ccc2O)/C(=O)C=C1.O
• Title of publication: (<i>Z</i>)-6-[(5-Chloro-2-hydroxyanilino)methylene]-4-methoxycyclohexa-2,4-dienone 0.25-hydrate
• Authors of publication: Özek, Arzu; Büyükgüngör, Orhan; Albayrak, Çiğdem; Odabaşoğlu, Mustafa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1104
• a: 21.367 ± 0.0011 Å
• b: 6.76 ± 0.0003 Å
• c: 17.7404 ± 0.0009 Å
• α: 90°
• β: 103.841 ± 0.004°
• γ: 90°
• Cell volume: 2488 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes