Information card for entry 2023452

Structure parameters

• Common name: 4-{[2-(6-Chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}-2,6-dimethoxyphenol monohydrate
• Chemical name: 4-Hydroxy-3,5-dimethoxybenzaldehyde (6-chloropyridazin-3-yl)hydrazone monohydrate
• Formula: C13 H15 Cl N4 O4
• Calculated formula: C13 H15 Cl N4 O4
• SMILES: c1(ccc(nn1)N/N=C/c1cc(c(c(c1)OC)O)OC)Cl.O
• Title of publication: Synthesis, crystal structure, and <i>in silico</i> mol-ecular docking studies of 4-hy-droxy-3,5-di-meth-oxy-benzaldehyde (6-chloro-pyridazin-3-yl)hydrazone monohydrate.
• Authors of publication: Ummer, Muhammed Rafi; NizamMohideen, M.; Noorulla, Mohammed Nazrudeen; Moolan Khaja, Abubacker Sidhik
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 4
• Pages of publication: 336 - 340
• a: 32.1977 ± 0.0019 Å
• b: 4.6431 ± 0.0003 Å
• c: 26.4 ± 0.002 Å
• α: 90°
• β: 127.495 ± 0.002°
• γ: 90°
• Cell volume: 3131.4 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No