Information card for entry 2240846

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-{2-[2-(2-Chlorobenzylidene)hydrazin-1-yl]-2-oxoethyl}-4-methylbenzamide monohydrate
• Formula: C17 H18 Cl N3 O3
• Calculated formula: C17 H18 Cl N3 O3
• SMILES: Clc1c(/C=N/NC(=O)CNC(=O)c2ccc(cc2)C)cccc1.O
• Title of publication: Crystal structure of (<i>E</i>)-<i>N</i>-{2-[2-(2-chlorobenzylidene)hydrazin-1-yl]-2-oxoethyl}-4-methylbenzamide monohydrate
• Authors of publication: Purandara, H.; Foro, Sabine; Gowda, B. Thimme
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 795 - 798
• a: 6.9729 ± 0.0007 Å
• b: 10.642 ± 0.001 Å
• c: 11.879 ± 0.001 Å
• α: 95.049 ± 0.008°
• β: 100.324 ± 0.009°
• γ: 102.87 ± 0.009°
• Cell volume: 837.88 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes