Information card for entry 2015441

Structure parameters

• Chemical name: (R,E)-2-[(1-hydroxybutan-2-ylimino)methyl]phenol
• Formula: C11 H15 N O2
• Calculated formula: C11 H15 N O2
• SMILES: c1(c(cccc1)O)/C=N/[C@H](CO)CC
• Title of publication: (<i>Z</i>)-6-{[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yliminio]methyl}-2-ethoxyphenolate, (<i>Z</i>)-6-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yliminio]methyl}-4-nitratocyclohexa-2,4-dienone monohydrate and (<i>R</i>,<i>E</i>)-2-[(1-hydroxybutan-2-ylimino)methyl]phenol
• Authors of publication: Yüce, Süheyla; Albayrak, Çiǧdem; Odabas̨oǧlu, Mustafa; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o389 - o393
• a: 23.561 ± 0.004 Å
• b: 23.561 ± 0.004 Å
• c: 5.7823 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2779.8 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.808
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes