Information card for entry 2013776

Structure parameters

• Chemical name: 4-[(2-Chlorophenyl)diazenyl]-6-methoxy-2- {[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1-one
• Formula: C18 H20 Cl N3 O5
• Calculated formula: C18 H20 Cl N3 O5
• SMILES: Clc1c(cccc1)N=Nc1cc(c(c(c1)/C=[NH+]\C(CO)(CO)CO)[O-])OC
• Title of publication: 4-[(2-Chlorophenyl)diazenyl]-6-methoxy-2-{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2<i>H</i>)-one
• Authors of publication: Ersanlı, Cem Cüneyt; Albayrak, Çiǧdem; Odabas̨oǧlu, Mustafa; Thöne, Carsten; Erdönmez, Ahmet
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o133 - o135
• a: 15.4723 ± 0.0002 Å
• b: 10.5669 ± 0.0008 Å
• c: 11.185 ± 0.0008 Å
• α: 90°
• β: 98.9 ± 0.003°
• γ: 90°
• Cell volume: 1806.67 ± 0.19 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes