Information card for entry 2019099

Structure parameters

• Chemical name: 2-{[(4-Carboxy-3-hydroxyphenyl)iminiumyl]methyl}phenolate
• Formula: C14 H11 N O4
• Calculated formula: C14 H11 N O4
• SMILES: O=C1C=CC=C/C1=C\Nc1ccc(c(c1)O)C(=O)O
• Title of publication: The zwitterionic structure of 2-hydroxy-4-[(2-hydroxybenzylidene)amino]benzoic acid
• Authors of publication: Júnior, Anderson A. B. C.; De Carvalho, Gustavo S. G.; Marques, Lippy F.; Corrêa, Charlane C.; Da Silva, Adilson D.; Machado, Flávia C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: 934 - 936
• a: 3.8393 ± 0.0001 Å
• b: 18.3309 ± 0.0004 Å
• c: 16.4738 ± 0.0004 Å
• α: 90°
• β: 96.212 ± 0.002°
• γ: 90°
• Cell volume: 1152.58 ± 0.05 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1118
• 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