Information card for entry 2238354

Structure parameters

• Chemical name: 2-(10',10'-Dimethyl-3'-sulfanylidene-4'-azatricyclo[5.2.1.0^1,5^]decan-2'-yl)-10,10-dimethyl-4-azatricyclo[5.2.1.0^1,5^]decane-3-thione
• Formula: C28 H40 N2 O2 S2
• Calculated formula: C28 H40 N2 O2 S2
• SMILES: CCC(=O)N1C(=S)[C@H]([C@]23[C@@H]1C[C@@H](C3(C)C)CC2)[C@@H]1C(=S)N([C@@H]2[C@@]31CC[C@H](C3(C)C)C2)C(=O)CC
• Title of publication: 2-(10',10'-Dimethyl-3'-sulfanylidene-4'-azatricyclo[5.2.1.0^1,5^]decan-2'-yl)-10,10-dimethyl-4-azatricyclo[5.2.1.0^1,5^]decane-3-thione
• Authors of publication: Walker, Ashley; Forsyth, Craig M.; Perlmutter, Patrick
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1282
• a: 13.8159 ± 0.0003 Å
• b: 13.8159 ± 0.0003 Å
• c: 13.5221 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2581.09 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes