Information card for entry 8105013

Structure parameters

• Formula: C21 H26 N2 O5
• Calculated formula: C21 H26 N2 O5
• SMILES: O(CC)c1cccc(c1[O-])/C=[NH+]/C[C@@H](O)C/N=C/c1cccc(OCC)c1O
• Title of publication: Crystal structure of 2-ethoxy-6-((E)-((3-(((E)-3-ethoxy-2-hydroxybenzylidene)amino)-2-hydroxypropyl)iminio)methyl)phenolate, C21H26N2O5
• Authors of publication: Wenhui, Su; Dayong, Tian; Zhichao, Yu; Liguo, Yang; Yongsheng, Niu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 235
• Journal issue: 1
• Pages of publication: 53 - 54
• a: 19.779 ± 0.009 Å
• b: 5.332 ± 0.002 Å
• c: 18.945 ± 0.008 Å
• α: 90°
• β: 94.572 ± 0.006°
• γ: 90°
• Cell volume: 1991.6 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.069
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1179
• 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: No