Information card for entry 2242939

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>'-(3-Hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate
• Formula: C14 H15 N3 O4
• Calculated formula: C14 H15 N3 O4
• SMILES: O(c1c(O)cc(cc1)/C=N/NC(=O)c1cnccc1)C.O
• Title of publication: Crystal structure, Hirshfeld surface analysis and HOMO‒LUMO analysis of (<i>E</i>)-<i>N</i>'-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate
• Authors of publication: Sivajeyanthi, Palaniyappan; Edison, Bellarmin; Balasubramani, Kasthuri; Premkumar, Ganesan; Swu, Toka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 804 - 807
• a: 7.1153 ± 0.0004 Å
• b: 11.0075 ± 0.0006 Å
• c: 18.2771 ± 0.001 Å
• α: 90°
• β: 105.766 ± 0.005°
• γ: 90°
• Cell volume: 1377.64 ± 0.14 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes