Information card for entry 2217583

Structure parameters

• Chemical name: 5,7-Di-2-pyridyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
• Formula: C16 H12 N2 O2 S
• Calculated formula: C16 H12 N2 O2 S
• SMILES: s1c(c2ncccc2)c2OCCOc2c1c1ncccc1
• Title of publication: 5,7-Di-2-pyridyl-2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxine
• Authors of publication: Djukic, Brandon; Harrington, Laura E.; Britten, James F.; Lemaire, Martin T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o463 - o463
• a: 10.5189 ± 0.0012 Å
• b: 9.8752 ± 0.0012 Å
• c: 13.1961 ± 0.0018 Å
• α: 90°
• β: 97.752 ± 0.003°
• γ: 90°
• Cell volume: 1358.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes