Information card for entry 2010905

Structure parameters

• Common name: quinaldic acid N-oxide
• Chemical name: 2-carboxyquinoline-N-oxide
• Formula: C10 H7 N O3
• Calculated formula: C10 H7 N O3
• SMILES: O=n1c(ccc2c1cccc2)C(=O)O
• Title of publication: Strong intramolecular O—H···O hydrogen bonds in quinaldic acid <i>N</i>-oxide and picolinic acid <i>N</i>-oxide
• Authors of publication: Steiner, Thomas; Schreurs, Antoine M. M.; Lutz, Martin; Kroon, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 577 - 579
• a: 3.821 ± 0.003 Å
• b: 16.2406 ± 0.001 Å
• c: 13.062 ± 0.003 Å
• α: 90°
• β: 91.01 ± 0.01°
• γ: 90°
• Cell volume: 810.4 ± 0.7 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 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: 0.063
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No