Information card for entry 2238795

Structure parameters

• Chemical name: 4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide‒1,4-diazabicyclo[2.2.2]octane (2/1)
• Formula: C30 H40 N10 O4 S2
• Calculated formula: C30 H40 N10 O4 S2
• SMILES: C1CN2CCN1CC2.Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C.Nc1ccc(cc1)S(=O)(=O)Nc1nc(C)cc(n1)C
• Title of publication: 4-Amino-<i>N</i>-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide‒1,4-diazabicyclo[2.2.2]octane (2/1)
• Authors of publication: Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1615
• a: 26.488 ± 0.003 Å
• b: 9.7886 ± 0.0011 Å
• c: 12.2163 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3167.4 ± 0.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No