Information card for entry 2015440

Structure parameters

• Chemical name: (Z)-6-{[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yliminio]methyl}- 4-nitratocyclohexa-2,4-dienone monohydrate
• Formula: C11 H16 N2 O7
• Calculated formula: C11 H16 N2 O7
• SMILES: c1(c([O-])ccc(c1)N(=O)=O)/C=[NH+]/C(CO)(CO)CO.O
• 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: 16.9205 ± 0.0011 Å
• b: 10.7034 ± 0.0006 Å
• c: 7.2308 ± 0.0005 Å
• α: 90°
• β: 99.518 ± 0.005°
• γ: 90°
• Cell volume: 1291.52 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0662
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes