Information card for entry 1519868

Structure parameters

• Chemical name: 2,3-Dihydrothieno[3,4-B][1,4]dioxin-5-ylmethanol
• Formula: C7 H8 O3 S
• Calculated formula: C7 H8 O3 S
• SMILES: c1(c2c(cs1)OCCO2)CO
• Title of publication: 2,3-Dihydrothieno[3,4-B][1,4]dioxin-5-ylmethanol
• 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: 264
• a: 4.951 ± 0.0001 Å
• b: 7.8949 ± 0.0003 Å
• c: 18.7417 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 732.57 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0657
• Weighted residual factors for all reflections included in the refinement: 0.0683
• 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: No