Information card for entry 2019006

Structure parameters

• Chemical name: 6-Ethoxyquinoline N-oxide dihydrate
• Formula: C10 H13 N O4
• Calculated formula: C10 H13 N O4
• SMILES: O=n1cccc2c1ccc(OC)c2.O.O
• Title of publication: Supramolecular study, Hirshfeld analysis and theoretical study of 6-methoxyquinoline <i>N</i>-oxide dihydrate
• Authors of publication: Moreno-Fuquen, Rodolfo; Hernandez, Geraldine; Kennedy, Alan R.; Morrison, Catriona A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 665 - 670
• a: 5 ± 0.0002 Å
• b: 17.1211 ± 0.0006 Å
• c: 6.4421 ± 0.0003 Å
• α: 90°
• β: 105.864 ± 0.004°
• γ: 90°
• Cell volume: 530.48 ± 0.04 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes