Information card for entry 2005988

Structure parameters

• Chemical name: 2-(exo-mercapto)-2'-thioxo-(1R, 1R')-3-(exo),3'-(exo)-bibornanyl
• Formula: C20 H32 S2
• Calculated formula: C20 H32 S2
• SMILES: S[C@@H]1[C@@H]([C@H]2CC[C@@]1(C2(C)C)C)[C@H]1C(=S)[C@@]2(CC[C@H]1C2(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: 12.092 ± 0.004 Å
• b: 20.54 ± 0.002 Å
• c: 7.772 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1930.3 ± 0.8 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: 0.0359
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for all reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.0816
• Goodness-of-fit parameter for all reflections: 1.026
• Goodness-of-fit parameter for significantly intense reflections: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No