Information card for entry 2202944

Structure parameters

• Formula: C11 H16 O S2
• Calculated formula: C11 H16 O S2
• SMILES: S1C2(SCC1)[C@]1(OC)C=C[C@@H](CC1)C2.S1C2(SCC1)[C@@]1(OC)C=C[C@H](CC1)C2
• Title of publication: (1<i>RS</i>,4<i>RS</i>)-1-Methoxyspiro[bicyclo[2.2.2]oct-5-ene-2,2'-[1',3']dithiolane]
• Authors of publication: Gültekin, Zeynep; Adams, Harry; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o926 - o928
• a: 6.748 ± 0.004 Å
• b: 7.87 ± 0.004 Å
• c: 11.474 ± 0.007 Å
• α: 99.23 ± 0.04°
• β: 103 ± 0.05°
• γ: 102.69 ± 0.03°
• Cell volume: 564.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0754
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes