Information card for entry 2226163

Structure parameters

• Chemical name: 5-Methyl-2,4-bis(methylsulfanyl)tricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-dione
• Formula: C14 H16 O2 S2
• Calculated formula: C14 H16 O2 S2
• SMILES: S([C@]12[C@H]3C=C[C@@H]([C@H]1C(=O)C(=C(SC)C2=O)C)C3)C.S([C@@]12[C@@H]3C=C[C@H]([C@@H]1C(=O)C(=C(SC)C2=O)C)C3)C
• Title of publication: 5-Methyl-2,4-bis(methylsulfanyl)tricyclo[6.2.1.0^2,7^]undeca-4,9-diene-3,6-dione
• Authors of publication: von Richthofen, Andreas A.; Cardoso Filho, José E. P.; Marzorati, Liliana; Zukerman-Schpector, Julio; Tiekink, Edward R. T.; Di Vitta, Claudio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1259
• a: 9.1109 ± 0.0011 Å
• b: 17.3009 ± 0.0019 Å
• c: 9.3746 ± 0.0011 Å
• α: 90°
• β: 115.916 ± 0.002°
• γ: 90°
• Cell volume: 1329.1 ± 0.3 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes