Information card for entry 2207572

Structure parameters

• Chemical name: (Z)-6-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-ylamino]methylene}- 2-methoxy-4-{(E)-[3-(trifluoromethyl)phenyl]diazenyl}cyclohexa-2,4-dienone
• Formula: C19 H20 F3 N3 O5
• Calculated formula: C19 H20 F3 N3 O5
• SMILES: FC(F)(F)c1cccc(c1)N=Nc1cc(OC)c([O-])c(c1)\C=[NH+]/C(CO)(CO)CO
• Title of publication: (<i>Z</i>)-6-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-ylamino]methylene}-2-methoxy-4-{(<i>E</i>)-[3-(trifluoromethyl)phenyl]diazenyl}cyclohexa-2,4-dienone
• Authors of publication: Ersanlı, Cem Cüneyt; Albayrak, Çiğdem; Odabaşoğlu, Mustafa; Kazak, Canan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4051 - o4053
• a: 16.403 ± 0.0013 Å
• b: 10.3467 ± 0.0005 Å
• c: 11.4251 ± 0.0009 Å
• α: 90°
• β: 100.052 ± 0.006°
• γ: 90°
• Cell volume: 1909.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.044
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes