Information card for entry 2203217

Structure parameters

• Chemical name: 4-[(4-methylphenyl)diazenyl]-6-methoxy-2-{[tris(hydroxymethyl)methyl] aminomethylene}cyclohexa-3,5-dien-1(2H)-one
• Formula: C19 H23 N3 O5
• Calculated formula: C19 H23 N3 O5
• SMILES: COC1=CC(=C/C(=C/NC(CO)(CO)CO)C1=O)/N=N/c1ccc(cc1)C
• Title of publication: 4-[(4-Methylphenyl)diazenyl]-6-methoxy-2-{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2<i>H</i>)-one
• Authors of publication: Kos̨ar, Bas̨ak; Albayrak, Çiǧdem; Odabas̨oǧlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o246 - o247
• a: 17.4603 ± 0.0017 Å
• b: 10.7156 ± 0.0012 Å
• c: 10.6495 ± 0.0009 Å
• α: 90°
• β: 94.83 ± 0.007°
• γ: 90°
• Cell volume: 1985.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 4
• 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: 0.1767
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes