Information card for entry 2021218

Structure parameters

• Chemical name: (<i>E</i>)-4-[(5-Bromo-2-hydroxy-3-methoxybenzylidene)amino]-<i>N</i>-(3,4-dimethylisoxazol-5-yl)benzenesulfonamide
• Formula: C19 H18 Br N3 O5 S
• Calculated formula: C19 H18 Br N3 O5 S
• SMILES: c1(ccc(cc1)S(=O)(=O)Nc1onc(c1C)C)/N=C/c1c(c(cc(Br)c1)OC)O
• Title of publication: Eight Schiff bases derived from various salicylaldehydes: phenol–imine and keto–amine forms, conformational disorder, and supramolecular assembly in one and two dimensions
• Authors of publication: Girisha, Marisiddaiah; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Kaur, Manpreet; Jasinski, Jerry P.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1094 - 1104
• a: 13.6043 ± 0.0011 Å
• b: 12.2399 ± 0.0007 Å
• c: 12.9506 ± 0.0009 Å
• α: 90°
• β: 103.854 ± 0.002°
• γ: 90°
• Cell volume: 2093.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes