Information card for entry 2205235

Structure parameters

• Chemical name: 2-Methyl-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-3-ium chloride
• Formula: C7 H9 Cl N4 O
• Calculated formula: C7 H9 Cl N4 O
• SMILES: [Cl-].O=C1Nc2nc([nH+]cc2CN1)C
• Title of publication: 2-Methyl-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-<i>d</i>]pyrimidin-3-ium chloride, a product of the thermal decomposition of nimustine hydrochloride (ACNU)
• Authors of publication: Chernyshev, Ilya V.; Tursina, Anna I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: o544 - o546
• a: 4.877 ± 0.003 Å
• b: 8.104 ± 0.006 Å
• c: 11.832 ± 0.007 Å
• α: 105.6 ± 0.07°
• β: 91.87 ± 0.07°
• γ: 102.17 ± 0.07°
• Cell volume: 438.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1478
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes