Information card for entry 2221081

Structure parameters

• Chemical name: (<i>E</i>)-2-[(2-Hydroxyethyl)iminiomethyl]-6-methoxyphenolate
• Formula: C10 H13 N O3
• Calculated formula: C10 H13 N O3
• SMILES: c1(c(cccc1/C=[NH+]/CCO)OC)[O-]
• Title of publication: (<i>E</i>)-2-[(2-Hydroxyethyl)iminiomethyl]-6-methoxyphenolate
• Authors of publication: Tan, Guo-Xia; Liu, Xi-Cheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o559
• a: 14.148 ± 0.006 Å
• b: 6.587 ± 0.003 Å
• c: 10.76 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1002.8 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes