Information card for entry 2018602

Structure parameters

• Common name: chelidamic acid dimethyl sulfoxide monosolvate
• Chemical name: 4-hydroxypyridine-2,6-dicarboxylic acid dimethyl sulfoxide monosolvate
• Formula: C9 H11 N O6 S
• Calculated formula: C9 H11 N O6 S
• Title of publication: Pseudopolymorphs of chelidamic acid and its dimethyl ester
• Authors of publication: Tutughamiarso, Maya; Pisternick, Thorsten; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o344 - o350
• a: 4.746 ± 0.0004 Å
• b: 10.4917 ± 0.0009 Å
• c: 11.9787 ± 0.0011 Å
• α: 103.592 ± 0.007°
• β: 97.606 ± 0.007°
• γ: 101.651 ± 0.007°
• Cell volume: 557.59 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0288
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes