Information card for entry 8105288

Structure parameters

• Formula: C13 H21 N O5
• Calculated formula: C13 H21 N O5
• SMILES: O(CC)c1cccc(c1[O-])/C=[NH+]/C(C)(CO)CO.O
• Title of publication: The crystal structure of (E)-2-((2-hydroxy-4-ethoxybenzylidene)amino)-2-methylpropane-1,3-diol monohydrate, C13H21NO5
• Authors of publication: Liguo, Yang; Zhen, Zhang; Yongsheng, Niu; Fang, Wang; Dayong, Tian
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 789 - 791
• a: 19.718 ± 0.008 Å
• b: 9.102 ± 0.004 Å
• c: 8.091 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1452.1 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No