Information card for entry 2011938

Structure parameters

• Formula: C10 H11 N O5
• Calculated formula: C10 H11 N O5
• SMILES: O=c1[nH]cccc1.OC(=O)/C=C/CC(=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: 7.889 ± 0.003 Å
• b: 16.839 ± 0.01 Å
• c: 8.288 ± 0.002 Å
• α: 90°
• β: 100.49 ± 0.03°
• γ: 90°
• Cell volume: 1082.6 ± 0.8 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• 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: 0.082
• Residual factor for significantly intense reflections: 0.079
• Weighted residual factors for all reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections: 1.47
• Goodness-of-fit parameter for all reflections included in the refinement: 1.46
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes