Information card for entry 2217534

Structure parameters

• Chemical name: Diethyl 2,3-dihydrothieno[3,4-<i>b</i>]-1,4-dioxine-5,7-dicarboxylate
• Formula: C12 H14 O6 S
• Calculated formula: C12 H14 O6 S
• SMILES: CCOC(=O)c1sc(c2c1OCCO2)C(=O)OCC
• Title of publication: Diethyl 2,3-dihydrothieno[3,4-<i>b</i>]-1,4-dioxine-5,7-dicarboxylate
• Authors of publication: Ono, Katsuhiko; Tomura, Masaaki; Saito, Katsuhiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o468 - o468
• a: 4.6805 ± 0.0008 Å
• b: 8.3673 ± 0.0017 Å
• c: 17.351 ± 0.003 Å
• α: 94.294 ± 0.007°
• β: 92.024 ± 0.009°
• γ: 105.641 ± 0.009°
• Cell volume: 651.4 ± 0.2 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes