Information card for entry 2005989

Structure parameters

• Chemical name: 2-dehydro-2,2'-(exo)-epidithio-3,3'-bibornane
• Formula: C20 H30 S2
• Calculated formula: C20 H30 S2
• SMILES: S1S[C@@H]2[C@H](C3=C1[C@@]1(CC[C@H]3C1(C)C)C)[C@H]1CC[C@@]2(C1(C)C)C
• Title of publication: (1<i>R</i>,1<i>R</i>')-2-<i>exo</i>-Mercapto-2'-thioxo-3-<i>exo</i>,3'-<i>exo</i>-bibornane, 2-Dehydro-2,2'-<i>exo</i>-epidithio-3,3'-bibornane and 2-<i>endo</i>,2'-<i>exo</i>-Epidithio-3,3'-bibornanylidene. Potential Antiviral Agents
• Authors of publication: Kwiatkowski, W.; Cameron, T. S.; Salama, P.; Poirier, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 387 - 391
• a: 11.353 ± 0.004 Å
• b: 22.289 ± 0.002 Å
• c: 7.468 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1889.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0323
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for all reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.0773
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No