Information card for entry 7134072

Structure parameters

• Chemical name: trans,cis-4-(Benzyloxy)hexahydrobenzo[d][1,3]dithiolane-2-thione
• Formula: C14 H16 O S3
• Calculated formula: C14 H16 O S3
• 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: 12.7687 ± 0.0003 Å
• b: 8.3272 ± 0.0002 Å
• c: 14.0444 ± 0.0004 Å
• α: 90°
• β: 103.571 ± 0.003°
• γ: 90°
• Cell volume: 1451.61 ± 0.07 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No