Information card for entry 2015257

Structure parameters

• Chemical name: (Z)-4-(2,6-dichlorophenyldiazenyl)-6-{[1,3-dihydroxy-2-(hydroxymethyl)propan- 2-ylamino]methylene}-2-methoxycyclohexa-2,4-dienone
• Formula: C18 H19 Cl2 N3 O5
• Calculated formula: C18 H19 Cl2 N3 O5
• SMILES: c1(c(cccc1Cl)Cl)/N=N/c1cc(c([O-])c(c1)OC)/C=[NH+]/C(CO)(CO)CO
• Title of publication: (<i>Z</i>)-4-(2,6-Dichlorophenyldiazenyl)-6-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylamino]methylene}-2-methoxycyclohexa-2,4-dienone and the 3-methoxyphenyldiazenyl and 4-methoxyphenyldiazenyl analogues
• Authors of publication: Özek, Arzu; Albayrak, Çiǧdem; Odabaşoǧlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o173 - o177
• a: 16.8445 ± 0.0015 Å
• b: 10.7259 ± 0.0005 Å
• c: 11.1126 ± 0.0009 Å
• α: 90°
• β: 106.037 ± 0.007°
• γ: 90°
• Cell volume: 1929.6 ± 0.3 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0692
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes