Information card for entry 7134071

Structure parameters

• Chemical name: trans,cis-4-Hydroxyhexahydrobenzo[d][1,3]dithiolane-2-thione
• Formula: C14 H20 O2 S6
• Calculated formula: C14 H20 O2 S6
• Title of publication: Organocatalytic CS2 Insertion into Epoxides in Neat Conditions: A Straightforward Approach for the Efficient Synthesis of Di- and Tri-thiocarbonates
• Authors of publication: Lopez-Aguilar, Marcos; Ríos-Lombardía, Nicolás; Gallegos, Miguel; Barrena-Espés, Daniel; García-Álvarez, Joaquín; Concellón, Carmen; del Amo, Vicente
• Journal of publication: Chemical Communications
• Year of publication: 2025
• a: 7.5479 ± 0.0004 Å
• b: 11.0961 ± 0.0008 Å
• c: 12.0292 ± 0.0008 Å
• α: 103.921 ± 0.006°
• β: 97.793 ± 0.005°
• γ: 98.661 ± 0.005°
• Cell volume: 951.11 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No