Information card for entry 2017463

Structure parameters

• Common name: 6-amino-7-methoxy-1,4-dihydroquinoxaline-2,3-dione hydrochloride hydrate
• Chemical name: 7-Methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-aminium chloride monohydrate
• Formula: C9 H12 Cl N3 O4
• Calculated formula: C9 H12 Cl N3 O4
• SMILES: [Cl-].O.O=C1Nc2c(NC1=O)cc([NH3+])c(OC)c2
• Title of publication: 7-Methoxy-2,3-dioxo-1,4-dihydroquinoxalin-6-aminium chloride monohydrate
• Authors of publication: Brüning, Jürgen; Peters, Alexander; Bats, Jan W.; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o1 - o4
• a: 6.7339 ± 0.0011 Å
• b: 15.469 ± 0.004 Å
• c: 21.327 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2221.6 ± 0.8 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 5
• 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: 0.1465
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No