Information card for entry 2206844

Structure parameters

• Chemical name: (E)-2-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-ylaminomethylene]-4-[(4- ethylphenyl)diazenyl]-6-methoxycyclohexanone
• Formula: C20 H25 N3 O5
• Calculated formula: C20 H25 N3 O5
• SMILES: CCc1ccc(cc1)/N=N/C1=C/C(=C/NC(CO)(CO)CO)C(=O)C(=C1)OC
• Title of publication: (<i>E</i>)-2-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-ylaminomethylene]-4-[(4-ethylphenyl)diazenyl]-6-methoxycyclohexanone
• Authors of publication: Şahin, Onur; Albayrak, Çiğdem; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3508 - o3510
• a: 17.0925 ± 0.0016 Å
• b: 10.6353 ± 0.0006 Å
• c: 10.6634 ± 0.0009 Å
• α: 90°
• β: 99.263 ± 0.007°
• γ: 90°
• Cell volume: 1913.2 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0854
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes