Information card for entry 2220174

Structure parameters

• Common name: allopurinol sulfate
• Chemical name: bis[5-oxo-4,5-dihydro-8H-2-azonia-4,8,9-trizabicyclo[4.3.0]nona-2,6,9(1)-triene] sulfate
• Formula: C10 H10 N8 O6 S
• Calculated formula: C10 H10 N8 O6 S
• SMILES: c1(=O)c2c([nH+]c[nH]1)n[nH]c2.[O-]S(=O)(=O)[O-].c1(=O)c2c([nH+]c[nH]1)n[nH]c2
• Title of publication: Bis[5-oxo-4,5-dihydro-8<i>H</i>-2-azonia-4,8,9-trizabicyclo[4.3.0]nona-2,6,9(1)-triene] sulfate
• Authors of publication: Ravindra, Nittala V.; Panpalia, Gopal M.; Sarma, Jagarlapudi A. R. P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2411
• a: 12.337 ± 0.003 Å
• b: 10.054 ± 0.002 Å
• c: 11.064 ± 0.002 Å
• α: 90°
• β: 102.42 ± 0.03°
• γ: 90°
• Cell volume: 1340.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes