Information card for entry 2021325

Structure parameters

• Chemical name: (<i>E</i>)-<i>N</i>-{2-[2-(4-Bromobenzylidene)hydrazinyl]-2-oxoethyl}-4-methylbenzenesulfonamide
• Formula: C16 H16 Br N3 O3 S
• Calculated formula: C16 H16 Br N3 O3 S
• SMILES: Brc1ccc(/C=N/NC(=O)CNS(=O)(=O)c2ccc(cc2)C)cc1
• Title of publication: Comparison of the crystal structures and Hirshfeld surface analysis of five <i>N</i>-(4-methylbenzenesulfonyl)glycine hydrazone derivatives
• Authors of publication: Purandara, H.; Foro, Sabine; Thimme Gowda, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 11
• Pages of publication: 1553 - 1560
• a: 6.7308 ± 0.0007 Å
• b: 10.322 ± 0.001 Å
• c: 13.723 ± 0.002 Å
• α: 75.562 ± 0.008°
• β: 85.556 ± 0.009°
• γ: 75.046 ± 0.008°
• Cell volume: 891.94 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1929
• Weighted residual factors for all reflections included in the refinement: 0.2076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes