Information card for entry 2240348

Structure parameters

• Chemical name: 4-{(<i>E</i>)-[2-(Pyridin-4-ylcarbonyl)hydrazin-1-ylidene]methyl}phenyl acetate monohydrate
• Formula: C15 H15 N3 O4
• Calculated formula: C15 H15 N3 O4
• SMILES: c1cnccc1C(=O)N/N=C/c1ccc(cc1)OC(=O)C.O
• Title of publication: Crystal structure of 4-{(<i>E</i>)-[2-(pyridin-4-ylcarbonyl)hydrazin-1-ylidene]methyl}phenyl acetate monohydrate
• Authors of publication: Datta, Riya; Ramya, V.; Sithambaresan, M.; Kurup, M. R. Prathapachandra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: o79 - o80
• a: 17.3297 ± 0.0015 Å
• b: 7.3058 ± 0.0007 Å
• c: 12.4632 ± 0.001 Å
• α: 90°
• β: 111.034 ± 0.003°
• γ: 90°
• Cell volume: 1472.8 ± 0.2 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: 0.0473
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes