Information card for entry 2227024

Structure parameters

• Common name: <i>N</i>-Methyl-2-thiocytisine
• Chemical name: (1<i>R</i>,5<i>S</i>)-1,2,3,4,5,6-hexahydro-1,5-methano-8<i>H</i>- pyrido[1,2-<i>a</i>][1,5]diazocine-8-thione
• Formula: C12 H16 N2 S
• Calculated formula: C12 H16 N2 S
• SMILES: n12c(=S)cccc1[C@@H]1C[C@H](C2)CN(C1)C
• Title of publication: <i>N</i>-Methyl-2-thiocytisine
• Authors of publication: Owczarzak, Anita M.; Przybył, Anna K.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1942
• a: 9.853 ± 0.0006 Å
• b: 10.6964 ± 0.0007 Å
• c: 10.8226 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1140.61 ± 0.13 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• 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: 0.023
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes