Information card for entry 2011939

Structure parameters

• Formula: C9 H13 N O8
• Calculated formula: C9 H13 N O8
• SMILES: O=c1[nH]cccc1.OC(=O)[C@H](O)[C@@H](O)C(=O)O.O
• Title of publication: Hydrogen-bonded complexes of 2-pyridone with centrosymmetric and non-centrosymmetric dicarboxylic acids
• Authors of publication: Kashino, Setsuo; Fukunaga, Takeo; Izutsu, Hironobu; Miyashita, Shiho
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: 627 - 631
• a: 8.528 ± 0.005 Å
• b: 20.668 ± 0.008 Å
• c: 6.5438 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1153.4 ± 0.9 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections: 1.8
• Goodness-of-fit parameter for all reflections included in the refinement: 1.81
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes