Information card for entry 8106628

Structure parameters

• Formula: C17 H20 N2 O7
• Calculated formula: C17 H20 N2 O7
• SMILES: c1(cccc(c1O)O)/C=N/OCCO/N=C(C)/c1cc(ccc1O)O.O
• Title of publication: Crystal structure of (E)-2,3-dihydroxybenzaldehydeO-(2-((((E)-1-(2,5-dihydroxyphenyl)ethylidene)amino)oxy)ethyl) oxime monohydrate, C17H20N2O7
• Authors of publication: Zheng, Shan-Shan; Zhao, Qing; Zhang, Yang; Dong, Wen-Kui
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 4
• Pages of publication: 643 - 645
• a: 4.6318 ± 0.0011 Å
• b: 13.472 ± 0.003 Å
• c: 27.12 ± 0.007 Å
• α: 90°
• β: 91.081 ± 0.005°
• γ: 90°
• Cell volume: 1692 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No