Information card for entry 2011937

Structure parameters

• Formula: C16 H18 N2 O6
• Calculated formula: C16 H18 N2 O6
• SMILES: C(=O)(C/C=C/CC(=O)O)O.O=c1cccc[nH]1.c1(=O)cccc[nH]1
• 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: 9.824 ± 0.003 Å
• b: 5.572 ± 0.0017 Å
• c: 15.556 ± 0.005 Å
• α: 90°
• β: 101.31 ± 0.03°
• γ: 90°
• Cell volume: 835 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for all reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections: 1.89
• Goodness-of-fit parameter for all reflections included in the refinement: 1.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes