Information card for entry 2009222

Structure parameters

• Chemical name: N,N-bis(p-toluenesulfonyl)-1-adamantylamine
• Formula: C24 H29 N O4 S2
• Calculated formula: C24 H29 N O4 S2
• SMILES: S(=O)(=O)(N(S(=O)(=O)c1ccc(cc1)C)C12CC3CC(CC(C1)C3)C2)c1ccc(cc1)C
• 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: 13.08 ± 0.003 Å
• b: 11.978 ± 0.003 Å
• c: 27.915 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4373.5 ± 1.6 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No