Information card for entry 2203216

Structure parameters

• Chemical name: 4-[(3-Chlorophenyl)diazenyl]-6-methoxy- 2-{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2H)-one
• Formula: C18 H20 Cl N3 O5
• Calculated formula: C18 H20 Cl N3 O5
• SMILES: c1(cc(ccc1)Cl)N=NC1=CC(C(=O)C(=C1)OC)=CNC(CO)(CO)CO
• Title of publication: 4-[(3-Chlorophenyl)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: o190 - o192
• a: 10.695 ± 0.0008 Å
• b: 12.3204 ± 0.001 Å
• c: 14.8486 ± 0.0012 Å
• α: 90°
• β: 101.144 ± 0.006°
• γ: 90°
• Cell volume: 1919.7 ± 0.3 ų
• Cell temperature: 291 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: 0.0657
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes