Information card for entry 2240687

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-{2-[2-(3-Chlorobenzylidene)hydrazinyl]-2-oxoethyl}-4-\ methylbenzenesulfonamide monohydrate
• Formula: C16 H18 Cl N3 O4 S
• Calculated formula: C16 H18 Cl N3 O4 S
• SMILES: Clc1cccc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(cc2)C)c1.O
• Title of publication: Crystal structure of (<i>E</i>)-<i>N</i>-{2-[2-(3-chlorobenzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide 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: 6
• Pages of publication: 602 - 605
• a: 12.576 ± 0.001 Å
• b: 12.769 ± 0.002 Å
• c: 12.481 ± 0.001 Å
• α: 90°
• β: 115.58 ± 0.01°
• γ: 90°
• Cell volume: 1807.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes