Information card for entry 2207368

Structure parameters

• Chemical name: 8-Methyl-5-oxo-5,6-dihydrodipyrido[1,2-a:3',2'-e]pyrimidin-11-ium chloride trihydrate
• Formula: C12 H16 Cl N3 O4
• Calculated formula: C12 H16 Cl N3 O4
• Title of publication: 8-Methyl-5-oxo-5,6-dihydrodipyrido[1,2-<i>a</i>:3',2'-<i>e</i>]pyrimidin-11-ium chloride trihydrate 120 K
• Authors of publication: Howie, R. Alan; de Lima Ferreira, Marcelle de; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Wardell, Solange M.S.V.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3579 - o3581
• a: 19.4419 ± 0.0003 Å
• b: 19.4419 ± 0.0003 Å
• c: 6.5498 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2144.06 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0365
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes