Information card for entry 2221383

Structure parameters

• Chemical name: (4<i>S</i>,5<i>S</i>)-2-(2-Thienyl)-1,3-dioxolane-4,5-dicarboxamide
• Formula: C9 H10 N2 O4 S
• Calculated formula: C9 H10 N2 O4 S
• SMILES: s1cccc1C1O[C@@H]([C@H](O1)C(=O)N)C(=O)N
• Title of publication: (4<i>S</i>,5<i>S</i>)-2-(2-Thienyl)-1,3-dioxolane-4,5-dicarboxamide
• Authors of publication: Xu, Wei; Yang, Zheng; Li, Xin-Hua; Liu, Bo-Nian; Wang, De-Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o764
• a: 8.925 ± 0.0018 Å
• b: 4.796 ± 0.001 Å
• c: 12.109 ± 0.002 Å
• α: 90°
• β: 90.6 ± 0.03°
• γ: 90°
• Cell volume: 518.29 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes