Information card for entry 7706460

Structure parameters

• Formula: C4 H10 Cl N7 O3
• Calculated formula: C4 H10 Cl N7 O3
• Title of publication: Mono-N-oxidation of heterocycle-fused pyrimidines.
• Authors of publication: Tang, Yongxing; Li, Kejia; Chinnam, Ajay Kumar; Staples, Richard J.; Shreeve, Jean'ne M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 2143 - 2148
• a: 8.3157 ± 0.0004 Å
• b: 9.2267 ± 0.0004 Å
• c: 12.9583 ± 0.0006 Å
• α: 90°
• β: 95.961 ± 0.004°
• γ: 90°
• Cell volume: 988.87 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No