Information card for entry 2240433

Structure parameters

• Common name: 3-((Bis(2-hydroxyethyl)amino)methyl)-2-hydroxy-5-methylsalicylaldoxime
• Chemical name: 2-Hydroxy-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-{2-hydroxy-3-[(<i>E</i>)-<i>N</i>-hydroxyethanimidoyl]-5-methylbenzyl}ethanaminium acetate monohydrate
• Formula: C16 H28 N2 O7
• Calculated formula: C16 H28 N2 O7
• SMILES: Oc1c(cc(cc1/C(=N/O)C)C)C[NH+](CCO)CCO.O=C([O-])C.O
• Title of publication: Crystal structure of 2-hydroxy-<i>N</i>-(2-hydroxyethyl)-<i>N</i>-{2-hydroxy-3-[(<i>E</i>)-<i>N</i>-hydroxyethanimidoyl]-5-methylbenzyl}ethanaminium acetate monohydrate
• Authors of publication: Nichol, Gary S.; Frost, Jamie M.; Sanz, Sergio; Brechin, Euan K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o186 - o187
• a: 14.4338 ± 0.0005 Å
• b: 10.4786 ± 0.0003 Å
• c: 12.4045 ± 0.0004 Å
• α: 90°
• β: 101.593 ± 0.003°
• γ: 90°
• Cell volume: 1837.86 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0722
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes