Information card for entry 1514990

Structure parameters

• Common name: RajanBabu 1782
• Formula: C35 H39 B O8
• Calculated formula: C35 H39 B O8
• SMILES: COc1c2c(C/C(=C/B3OC(C(O3)(C)C)(C)C)C(=C)C(c3c2cc2OCOc2c3)OCc2ccccc2)cc(c1OC)OC
• Title of publication: On the stereochemistry of acetylide additions to highly functionalized biphenylcarbaldehydes and multi-component cyclization of 1,n-diynes. Syntheses of dibenzocyclooctadiene lignans
• Authors of publication: Gong, Wei; Singidi, Ramakrishna Reddy; Gallucci, Judith C.; RajanBabu, T. V.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1221
• a: 10.2127 ± 0.0001 Å
• b: 10.942 ± 0.0001 Å
• c: 28.6657 ± 0.0003 Å
• α: 90°
• β: 98.392 ± 0.001°
• γ: 90°
• Cell volume: 3169.02 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0999
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No