Information card for entry 2008406

Structure parameters

• Chemical name: 1α,4α,4aβ,9β,9aβ,10β-hexahydro-9,10-Epithioanthracene-1,4-diol
• Formula: C14 H14 O2 S
• Calculated formula: C14 H14 O2 S
• SMILES: S1[C@@H]2[C@H]3[C@@H](O)C=C[C@@H](O)[C@H]3[C@H]1c1c2cccc1
• Title of publication: 1α,4α,4aβ,9β,10β,10aβ-Hexahydro-9,10-epithioanthracene-1,4-diol
• Authors of publication: Bats, Jan W.; Krämer, Norbert H.; Linde, Hermann F.G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 4
• Pages of publication: IUC9900027
• a: 7.3176 ± 0.0006 Å
• b: 8.9755 ± 0.0006 Å
• c: 17.909 ± 0.001 Å
• α: 90°
• β: 93.636 ± 0.005°
• γ: 90°
• Cell volume: 1173.88 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.034
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 2.148
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes