Information card for entry 1514984

Structure parameters

• Common name: RajanBabu 1635
• Formula: C35 H41 B O7
• Calculated formula: C35 H41 B O7
• SMILES: c12c(ccc(c1OC)OC)C(C(=C)C(=C\B1OC(C(C)(C)O1)(C)C)/Cc1c2c(c(cc1)OC)OC)OCc1ccccc1
• 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: 8.0671 ± 0.0001 Å
• b: 12.5459 ± 0.0001 Å
• c: 15.4229 ± 0.0002 Å
• α: 83.045 ± 0.001°
• β: 83.617 ± 0.001°
• γ: 81.899 ± 0.001°
• Cell volume: 1526.94 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0451
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0954
• 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