Information card for entry 1519873

Structure parameters

• Chemical name: 2,3-Dihydrothieno[3,4-B][1,4]dioxine-5-carbaldehyde
• Formula: C7 H6 O3 S
• Calculated formula: C7 H6 O3 S
• SMILES: c1(c2c(cs1)OCCO2)C=O
• Title of publication: 2,3-Dihydrothieno[3,4-B][1,4]dioxine-5-carbaldehyde
• Authors of publication: Hursthouse, Michael B.; Huth, Susanne. L.; Withnell, J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2007
• Pages of publication: 277
• a: 10.0118 ± 0.0008 Å
• b: 4.3353 ± 0.0003 Å
• c: 16.617 ± 0.0014 Å
• α: 90°
• β: 106.29 ± 0.002°
• γ: 90°
• Cell volume: 692.29 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0913
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No