Information card for entry 2239704

Structure parameters

• Common name: 4-EDOT-aniline
• Chemical name: 4-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)aniline
• Formula: C12 H11 N O2 S
• Calculated formula: C12 H11 N O2 S
• SMILES: s1cc2OCCOc2c1c1ccc(N)cc1
• Title of publication: 4-(2,3-Dihydrothieno[3,4-<i>b</i>][1,4]dioxin-5-yl)aniline
• Authors of publication: Mitchell, Lauren A.; Holliday, Bradley J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o803
• a: 6.9117 ± 0.0006 Å
• b: 7.0898 ± 0.0006 Å
• c: 21.4784 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1052.5 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes