Information card for entry 2235460

Structure parameters

• Chemical name: 7-Hydroxy-1,2,3,4-tetrahydroquinolin-2-one dihydrate
• Formula: C9 H13 N O4
• Calculated formula: C9 H13 N O4
• SMILES: O=C1Nc2c(CC1)ccc(O)c2.O.O
• Title of publication: 7-Hydroxy-1,2,3,4-tetrahydroquinolin-2-one dihydrate
• Authors of publication: Zong, Qian-Shou; Wu, Jian-Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2036
• a: 15.4597 ± 0.0016 Å
• b: 12.7864 ± 0.0012 Å
• c: 20.312 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4015.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1018
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes