Information card for entry 2006412

Structure parameters

• Chemical name: 5,8-di(4-methoxy-2,3,6-trimethylbenzenesulphonyl)-1,4-dioxa-5,8-diazaocane
• Formula: C24 H34 N2 O8 S2
• Calculated formula: C24 H34 N2 O8 S2
• SMILES: N1(OCCON(CC1)S(=O)(=O)c1c(c(c(cc1C)OC)C)C)S(=O)(=O)c1c(c(c(cc1C)OC)C)C
• Title of publication: 5,8-Bis(4-methoxy-2,3,6-trimethylbenzenesulfonyl)-1,4-dioxa-5,8-diazocane
• Authors of publication: Van Meervelt, Luc; Kong Thoo Lin, Paul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1131 - 1133
• a: 9.079 ± 0.001 Å
• b: 10.188 ± 0.002 Å
• c: 14.92 ± 0.002 Å
• α: 74.49 ± 0.01°
• β: 80 ± 0.01°
• γ: 83.13 ± 0.01°
• Cell volume: 1305.7 ± 0.3 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections: 0.1652
• Weighted residual factors for significantly intense reflections: 0.1628
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes