Information card for entry 2014052

Structure parameters

• Chemical name: 5-{4-[(2-pyridylideneamino)sulfonyl]phenyldiazenyl}salicylic acid
• Formula: C18 H14 N4 O5 S
• Calculated formula: C18 H14 N4 O5 S
• SMILES: S(=O)(=O)(c1ccc(cc1)N=Nc1ccc(c(C(=O)O)c1)O)N=C1C=CC=CN1
• Title of publication: The imide tautomer of sulfasalazine
• Authors of publication: Blake, Alexander J.; Lin, Xiang; Schröder, Martin; Wilson, Claire; Yuan, Rong-Xin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o226 - o228
• a: 19.308 ± 0.003 Å
• b: 6.0911 ± 0.0011 Å
• c: 16.109 ± 0.003 Å
• α: 90°
• β: 113.405 ± 0.003°
• γ: 90°
• Cell volume: 1738.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.104
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes