Information card for entry 7153188

Structure parameters

• Formula: C33 H30 O6
• Calculated formula: C33 H30 O6
• SMILES: O(C(=O)c1c(c(c(c(c1c1ccccc1)c1ccccc1)C(=O)OCC)c1ccccc1)C(=O)OCC)CC
• Title of publication: Efficient and regioselective nickel-catalyzed [2 + 2 + 2] cyclotrimerization of ynoates and related alkynes.
• Authors of publication: Rodrigo, Sanjeewa K.; Powell, Israel V.; Coleman, Michael G.; Krause, Jeanette A.; Guan, Hairong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 44
• Pages of publication: 7653 - 7657
• a: 11.6106 ± 0.0002 Å
• b: 12.5495 ± 0.0002 Å
• c: 18.7424 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2730.9 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No