Information card for entry 2225621

Structure parameters

• Chemical name: 5,6,7,8-Tetrahydroquinoline 1-oxide hemihydrate
• Formula: C9 H12 N O1.5
• Calculated formula: C9 H12 N O1.5
• SMILES: O=n1cccc2CCCCc12.O
• Title of publication: 5,6,7,8-Tetrahydroquinoline 1-oxide hemihydrate
• Authors of publication: Karczmarzyk, Zbigniew; Lipińska, Teodozja M.; Wysocki, Waldemar; Urbańczyk-Lipkowska, Zofia; Kalicki, Przemysław
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o806 - o807
• a: 14.725 ± 0.004 Å
• b: 14.464 ± 0.004 Å
• c: 15.474 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3295.7 ± 1.4 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: 0.0807
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes