Information card for entry 2230384

Structure parameters

• Chemical name: 5,6,7,8-Tetrahydroquinolin-8-one
• Formula: C9 H9 N O
• Calculated formula: C9 H9 N O
• SMILES: O=C1CCCc2cccnc12
• Title of publication: 5,6,7,8-Tetrahydroquinolin-8-one
• Authors of publication: Lipińska, Teodozja M.; Karczmarzyk, Zbigniew; Wysocki, Waldemar; Gruba, Ewa; Fruziński, Andrzej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1365
• a: 6.9393 ± 0.0002 Å
• b: 8.0885 ± 0.0003 Å
• c: 13.471 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 756.11 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1509
• Weighted residual factors for all reflections included in the refinement: 0.1533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes