Information card for entry 2207580

Structure parameters

• Chemical name: N-[2-(Aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxo-4H-thieno[2,3-b]thiopyran- 4-yl]acetamide
• Formula: C10 H14 N2 O5 S3
• Calculated formula: C10 H14 N2 O5 S3
• SMILES: S(=O)(=O)(N)c1sc2S(=O)(=O)[C@@H](C[C@@H](NC(=O)C)c2c1)C.S(=O)(=O)(N)c1sc2S(=O)(=O)[C@H](C[C@H](NC(=O)C)c2c1)C
• Title of publication: <i>N</i>-[2-(Aminosulfonyl)-5,6-dihydro-6-methyl-7,7-dioxo-4<i>H</i>-thieno[2,3-<i>b</i>]thiopyran-4-yl]acetamide
• Authors of publication: Zhen-Guang Zou; Peng Guo; Yin-Xiang Lu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4096 - o4098
• a: 9.842 ± 0.003 Å
• b: 15.29 ± 0.005 Å
• c: 19.434 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2924.5 ± 1.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes