Information card for entry 4034081

Structure parameters

• Formula: C33 H28 O3
• Calculated formula: C33 H28 O3
• SMILES: O(c1cc(C(=O)CCc2c3ccccc3c(c3ccccc3)cc2c2ccccc2)ccc1OC)C
• Title of publication: Palladium-Catalyzed Aerobic Oxidative Coupling of <i>ortho</i>-(Alkynyl)styrenes with Allylic Alcohols via 6-<i>endo-dig</i> Cyclization: Regioselective Construction of Polysubstituted Naphthalenes.
• Authors of publication: Ramesh, Perla; Satyanarayana, Gedu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 20
• Pages of publication: 12856 - 12870
• a: 10.19794 ± 0.00019 Å
• b: 17.6415 ± 0.0003 Å
• c: 14.5974 ± 0.0003 Å
• α: 90°
• β: 104.874 ± 0.0018°
• γ: 90°
• Cell volume: 2538.18 ± 0.09 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0894
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No