Information card for entry 2241220

Structure parameters

• Chemical name: 2-Amino-1,3-dibromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium bromide monohydrate
• Formula: C12 H10 Br3 N3 O2
• Calculated formula: C12 H10 Br3 N3 O2
• SMILES: [Br-].Brc1c2[n+]3ccccc3C(=O)Nc2cc(Br)c1N.O
• Title of publication: Crystal structure of 2-amino-1,3-dibromo-6-oxo-5,6-dihydropyrido[1,2-<i>a</i>]quinoxalin-11-ium bromide monohydrate
• Authors of publication: Faizi, Md. Serajul Haque; Parashchenko, Yuliia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: 1332 - 1335
• a: 7.5069 ± 0.0007 Å
• b: 9.7435 ± 0.001 Å
• c: 10.782 ± 0.001 Å
• α: 88.49 ± 0.007°
• β: 73.798 ± 0.007°
• γ: 71.981 ± 0.007°
• Cell volume: 718.61 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes