Information card for entry 2007715

Structure parameters

• Chemical name: 2,8-Dimethylphenoxathiin-10-oxide
• Formula: C14 H12 O2 S
• Calculated formula: C14 H12 O2 S
• SMILES: S1(=O)c2cc(ccc2Oc2c1cc(cc2)C)C
• Title of publication: 2,8-Dimethylphenoxathiin 10-Oxide
• Authors of publication: Bennett, Stephen R.; Kennedy, Alan R.; Khalaf, Abedawn I.; Waigh, Roger D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 1511 - 1513
• a: 13.274 ± 0.002 Å
• b: 12.214 ± 0.004 Å
• c: 15.044 ± 0.003 Å
• α: 90°
• β: 110.606 ± 0.014°
• γ: 90°
• Cell volume: 2283 ± 1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.107
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No