Information card for entry 2210170

Structure parameters

• Formula: C11 H15 N O3
• Calculated formula: C11 H15 N O3
• SMILES: c1(c(ccc(c1)OC)/C(=[NH+]\CCO)C)[O-]
• Title of publication: 2-[1-(2-Hydroxyethyliminio)ethyl]-5-methoxyphenolate
• Authors of publication: Xing-You Xu; Tong-Tao Xu; Da-Qi Wang; Jian Gao; Guo-Xiang Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4030 - o4031
• a: 6.2552 ± 0.0005 Å
• b: 6.3403 ± 0.0005 Å
• c: 26.648 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1056.86 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes