Information card for entry 7157667

Structure parameters

• Formula: C15 H30 O S2
• Calculated formula: C15 H30 O S2
• SMILES: S1SCC(O)(C1)CCCCCCCCCCCC
• Title of publication: Synthesis of functional 1,2-dithiolanes from 1,3-bis-<i>tert</i>-butyl thioethers.
• Authors of publication: Scheutz, Georg M.; Rowell, Jonathan L.; Wang, Fu-Sheng; Abboud, Khalil A.; Peng, Chi-How; Sumerlin, Brent S.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 33
• Pages of publication: 6509 - 6513
• a: 5.0392 ± 0.0002 Å
• b: 8.4897 ± 0.0003 Å
• c: 38.3953 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1642.6 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0313
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No