Information card for entry 2236677

Structure parameters

• Chemical name: 3-Ethyl-3-hydroxy-8-methoxyquinoline-2,4(1<i>H</i>,3<i>H</i>)-dione monohydrate
• Formula: C12 H15 N O5
• Calculated formula: C12 H15 N O5
• SMILES: O=C1Nc2c(C(=O)C1(O)CC)cccc2OC.O
• Title of publication: 3-Ethyl-3-hydroxy-8-methoxyquinoline-2,4(1<i>H</i>,3<i>H</i>)-dione monohydrate
• Authors of publication: Kafka, Stanislav; Pevec, Andrej; Proisl, Karel; Kimmel, Roman; Košmrlj, Janez
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3199 - o3200
• a: 16.5055 ± 0.0004 Å
• b: 8.8068 ± 0.0002 Å
• c: 16.669 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2423.02 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes