Information card for entry 2015024

Structure parameters

• Common name: 3a,6a-Diphenylglycoluril hydrogen sulfate
• Chemical name: cis-1,5-Diphenyl-2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-dione hydrogen sulfate 5-oxo-3a,6a-diphenylperhydroimidazo[4,5-d]imidazol-2-yloxonium hydrogen sulfate
• Formula: C16 H16 N4 O6 S
• Calculated formula: C16 H16 N4 O6 S
• SMILES: [C@]12([C@@](c3ccccc3)(NC(=O)N1)NC(N2)=[OH+])c1ccccc1.O=S(=O)(O)[O-]
• Title of publication: An oxonium hydrogen sulfate of 3a,6a-diphenylglycoluril
• Authors of publication: Huo, Fang-Jun; Yin, Cai-Xia; Yang, Pin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o500 - o502
• a: 8.4695 ± 0.0018 Å
• b: 20.686 ± 0.004 Å
• c: 10.269 ± 0.002 Å
• α: 90°
• β: 93.655 ± 0.003°
• γ: 90°
• Cell volume: 1795.5 ± 0.6 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1453
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes