Information card for entry 7213259

Structure parameters

• Formula: C19 H18 O4 S3
• Calculated formula: C19 H18 O4 S3
• SMILES: S(=O)(=O)(Oc1c(SC)c(SC)c(O)c2c1[C@H]1C[C@@H]2C=C1)c1ccccc1.S(=O)(=O)(Oc1c(SC)c(SC)c(O)c2c1[C@@H]1C[C@H]2C=C1)c1ccccc1
• Title of publication: New reductive addition of hard nucleophiles to 6,7-bis(methylsulfanyl)-1,4-dihydro-1,4-methanonaphthalene-5,8-dione
• Authors of publication: Di Vitta, Claudio; de Arruda Campos, Ivan P.; Farah, João P. S.; Zukerman-Schpector, Júlio
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 3692
• a: 20.672 ± 0.002 Å
• b: 10.8482 ± 0.0009 Å
• c: 8.7192 ± 0.0009 Å
• α: 90°
• β: 104.683 ± 0.007°
• γ: 90°
• Cell volume: 1891.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1001
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1261
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No