Information card for entry 2015481

Structure parameters

• Chemical name: (Z)-6-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-ylamino]methylene}-2-methoxy- 4-[(E)-o-tolyldiazenyl]cyclohexa-2,4-dienone
• Formula: C19 H23 N3 O5
• Calculated formula: C19 H23 N3 O5
• SMILES: c1(ccccc1C)/N=N/c1cc(c(c(c1)/C=[NH+]/C(CO)(CO)CO)[O-])OC
• Title of publication: (<i>Z</i>)-6-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-ylamino]methylene}-2-methoxy-4-[(<i>E</i>)-<i>o</i>-tolyldiazenyl]cyclohexa-2,4-dienone
• Authors of publication: Ersanlı, Cem Cüneyt; Albayrak, Çiğdem; Odabaşoğlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o483 - o485
• a: 15.6582 ± 0.0007 Å
• b: 10.638 ± 0.0006 Å
• c: 11.1041 ± 0.0005 Å
• α: 90°
• β: 98.238 ± 0.004°
• γ: 90°
• Cell volume: 1830.55 ± 0.16 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: 0.06
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes