Information card for entry 2008756

Structure parameters

• Chemical name: 2,3,4,5,6,7-hexahydro-9,10-dimethoxy-1,2-benzothiazonin-3-one 1,1-dioxide
• Formula: C13 H17 N O5 S
• Calculated formula: C13 H17 N O5 S
• SMILES: S1(=O)(=O)NC(=O)CCCCc2cc(OC)c(OC)cc12
• Title of publication: 2,3,4,5,6,7-Hexahydro-9,10-dimethoxy-1,2-benzothiazonin-3-one 1,1-dioxide
• Authors of publication: Linden, Anthony; Todorova, Tonya R.; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 8
• Pages of publication: 1375 - 1377
• a: 9.165 ± 0.003 Å
• b: 36.319 ± 0.003 Å
• c: 8.353 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2780.4 ± 1.6 ų
• Cell temperature: 213 ± 1 K
• Ambient diffraction temperature: 213 ± 1 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: 0.071
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes