Information card for entry 2207647

Structure parameters

• Chemical name: (Z)-4-((E)-(4-butylphenyl)diazenyl)-6-((1,3-dihydroxy-2-(hydroxymethyl)p ropan- 2-ylamino)methylene)-2-methoxycyclohexa-2,4-dienone
• Formula: C22 H29 N3 O5
• Calculated formula: C22 H29 N3 O5
• SMILES: CCCCc1ccc(cc1)/N=N/C1=C/C(=C/NC(CO)(CO)CO)C(=O)C(=C1)OC
• Title of publication: (<i>Z</i>)-4-[(<i>E</i>)-(4-Butylphenyl)diazenyl]-6-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-ylamino]methylene}-2-methoxycyclohexa-2,4-dienone
• Authors of publication: Ersanlı, Cem Cüneyt; Albayrak, Çigdem; Odabaşoglu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4139 - o4141
• a: 18.3934 ± 0.0013 Å
• b: 10.696 ± 0.0007 Å
• c: 10.8516 ± 0.0008 Å
• α: 90°
• β: 95.488 ± 0.006°
• γ: 90°
• Cell volume: 2125.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.146
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.223
• Weighted residual factors for all reflections included in the refinement: 0.25
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes