Information card for entry 2015020

Structure parameters

• Common name: sulfonamide
• Chemical name: N-acetyl-4-[(5-bromo-2-hydroxybenzylidene)amino]benzenesulfonamide monohydrate
• Formula: C15 H15 Br N2 O5 S
• Calculated formula: C15 H15 Br N2 O5 S
• SMILES: Brc1ccc(O)c(c1)/C=N/c1ccc(S(=O)(=O)NC(=O)C)cc1.O
• Title of publication: <i>N</i>-Acetyl-4-[(2-hydroxybenzylidene)amino]benzenesulfonamide monohydrate and <i>N</i>-acetyl-4-[(5-bromo-2-hydroxybenzylidene)amino]benzenesulfonamide monohydrate
• Authors of publication: Chumakov, Yurii M.; Tsapkov, Victor I.; Bocelli, Gabriele; Antosyak, Boris Ya.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o460 - o463
• a: 26.858 ± 0.003 Å
• b: 4.855 ± 0.002 Å
• c: 12.708 ± 0.003 Å
• α: 90°
• β: 91.428 ± 0.012°
• γ: 90°
• Cell volume: 1656.6 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0438
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes