Information card for entry 2020552

Structure parameters

• Chemical name: 4-Amino-<i>N</i>-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide‒3,5-dinitrobenzoic acid (1/1)
• Formula: C18 H17 N5 O9 S
• Calculated formula: C18 H17 N5 O9 S
• SMILES: c1(ccc(cc1)N)S(=O)(=O)Nc1onc(c1C)C.c1(cc(cc(c1)N(=O)=O)N(=O)=O)C(=O)O
• Title of publication: Different acid‒base behaviour of a pyrazole and an isoxazole with organic acids: crystal and molecular structures of the salt 3-(4-fluorophenyl)-1<i>H</i>-pyrazolium 2,4,6-trinitrophenolate and of the cocrystal 4-amino-<i>N</i>-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide‒3,5-dinitrobenzoic acid (1/1)
• Authors of publication: Girisha, Marisiddaiah; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 8
• a: 7.8189 ± 0.0004 Å
• b: 8.6727 ± 0.0005 Å
• c: 15.9304 ± 0.001 Å
• α: 96.439 ± 0.005°
• β: 94.458 ± 0.005°
• γ: 107.477 ± 0.005°
• Cell volume: 1016.79 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes