Information card for entry 2015430

Structure parameters

• Chemical name: 3,3'-Dihydroxy-5,5,5',5'-tetramethyl-2,2'-thiodicyclohex-2-en-1-one
• Formula: C16 H22 O4 S
• Calculated formula: C16 H22 O4 S
• SMILES: OC1=C(SC2=C(O)CC(CC2=O)(C)C)C(=O)CC(C1)(C)C
• Title of publication: 3,3'-Dihydroxy-5,5,5',5'-tetramethyl-2,2'-thiodicyclohex-2-en-1-one
• Authors of publication: Imashiro, Fumio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o410 - o411
• a: 13.3426 ± 0.0014 Å
• b: 13.3426 ± 0.0014 Å
• c: 9.049 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1610.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes