Information card for entry 2013590

Structure parameters

• Chemical name: 6-methoxy-2-{[tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien- 1(2H)-one
• Formula: C12 H17 N O5
• Calculated formula: C12 H17 N O5
• SMILES: [O-]c1c(cccc1OC)\C=[NH+]/C(CO)(CO)CO
• Title of publication: 2-{[Tris(hydroxymethyl)methyl]aminomethylene}cyclohexa-3,5-dien-1(2<i>H</i>)-one and its 6-hydroxy and 6-methoxy derivatives
• Authors of publication: Odabas̨oǧlu, Mustafa; Albayrak, Çiǧdem; Büyükgüngör, Orhan; Lönnecke, Peter
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o616 - o619
• a: 10.6464 ± 0.0007 Å
• b: 10.7749 ± 0.0007 Å
• c: 20.854 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2392.2 ± 0.3 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes