Information card for entry 1514551

Structure parameters

• Common name: RajanBabu 1872
• Formula: C45 H63 B O10 Si Sn
• Calculated formula: C45 H63 B O10 Si Sn
• SMILES: c12c(cc3c(c1OC)OCO3)[C@H](C(C([C@@H](c1c2c(c(c(c1)OC)OC)OC)OCc1ccccc1)=CB1OC(C(C)(C)O1)(C)C)=C[Sn](C)(C)C)O[Si](C)(C)C(C)(C)C.c12c(cc3c(c1OC)OCO3)[C@@H](C(C([C@H](c1c2c(c(c(c1)OC)OC)OC)OCc1ccccc1)=CB1OC(C(C)(C)O1)(C)C)=C[Sn](C)(C)C)O[Si](C)(C)C(C)(C)C
• Title of publication: Conformation and reactivity in dibenzocyclooctadienes (DBCOD). A general approach to the total synthesis of fully substituted DBCOD lignans via borostannylative cyclization of α,ω-diynes
• Authors of publication: Gong, Wei; RajanBabu, T. V.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3979
• a: 11.9576 ± 0.0001 Å
• b: 12.6539 ± 0.0001 Å
• c: 16.2477 ± 0.0001 Å
• α: 96.233 ± 0.001°
• β: 98.572 ± 0.001°
• γ: 100.371 ± 0.001°
• Cell volume: 2367.98 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No