Information card for entry 7134073

Structure parameters

• Chemical name: trans-(Cyclohexane-1,2-diyl)-dibenzothioate
• Formula: C20 H20 O2 S2
• Calculated formula: C20 H20 O2 S2
• 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: López-Aguilar, Marcos; Ríos-Lombardía, Nicolás; Gallegos, Miguel; Barrena-Espés, Daniel; García-Álvarez, Joaquín; Concellón, Carmen; Del Amo, Vicente
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 17
• Pages of publication: 3488 - 3491
• a: 23.718 ± 0.0005 Å
• b: 5.8719 ± 0.0001 Å
• c: 27.5681 ± 0.0005 Å
• α: 90°
• β: 106.489 ± 0.002°
• γ: 90°
• Cell volume: 3681.5 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No