Information card for entry 2009223

Structure parameters

• Chemical name: 2-(1-adamantyl)-1,1,3,3-tetraoxo-1,3,2-benzodithiazole
• Formula: C16 H19 N O4 S2
• Calculated formula: C16 H19 N O4 S2
• SMILES: N1(S(=O)(=O)c2c(S1(=O)=O)cccc2)C12CC3CC(CC(C1)C3)C2
• Title of publication: Polysulfonylamines. CXXI. Three <i>N</i>,<i>N</i>-disulfonylated 1-adamantylamines
• Authors of publication: Pröhl, Hans-Heinrich; Näveke, Martina; Jones, Peter G.; Blaschette, Armand
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 2080 - 2084
• a: 7.2362 ± 0.0018 Å
• b: 7.2831 ± 0.0015 Å
• c: 29.526 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1556.1 ± 0.6 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No