Information card for entry 2214205

Structure parameters

• Chemical name: Pyridinium 4-[(1<i>E</i>)-3-oxo-3-phenylprop-1-en-1-yl]benzenesulfonate
• Formula: C20 H17 N O4 S
• Calculated formula: C20 H17 N O4 S
• SMILES: c1(ccc(cc1)/C=C/C(=O)c1ccccc1)S(=O)(=O)[O-].c1cccc[nH+]1
• Title of publication: Pyridinium 4-[(1<i>E</i>)-3-oxo-3-phenylprop-1-en-1-yl]benzenesulfonate
• Authors of publication: Andrighetti-Fröhner, Carla Regina; Nunes, Ricardo José; da Silva, Luiz Everson; Simões, Cláudia Maria Oliveira; Foro, Sabine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3156 - o3157
• a: 17.034 ± 0.002 Å
• b: 9.0682 ± 0.0009 Å
• c: 11.832 ± 0.002 Å
• α: 90°
• β: 96.61 ± 0.02°
• γ: 90°
• Cell volume: 1815.5 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes