Information card for entry 2242607

Structure parameters

• Common name: 4-[(5-methylisoxazol-3-yl)aminosulfonyl]anilinium 3,5-dinitrosalicylate
• Chemical name: 4-{[(5-Methylisoxazol-3-yl)amino]sulfonyl}anilinium 2-hydroxy-3,5-dinitrobenzoate
• Formula: C17 H15 N5 O10 S
• Calculated formula: C17 H15 N5 O10 S
• SMILES: S(=O)(=O)(Nc1noc(c1)C)c1ccc([NH3+])cc1.[O-]C(=O)c1c(O)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: A resonance-assisted intramolecular hydrogen bond in compounds containing 2-hydroxy-3,5-dinitrobenzoic acid and its various deprotonated forms: redetermination of several related structures
• Authors of publication: Fábry, Jan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1344 - 1357
• a: 8.5551 ± 0.0001 Å
• b: 10.5 ± 0.0002 Å
• c: 12.7576 ± 0.0003 Å
• α: 106.463 ± 0.001°
• β: 100.913 ± 0.001°
• γ: 108.272 ± 0.001°
• Cell volume: 993.72 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 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: 0.0693
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No