Information card for entry 4034869

Structure parameters

• Formula: C18 H14 O
• Calculated formula: C18 H14 O
• SMILES: c12c(c(ccc1C(=O)c1ccccc1)C)cccc2
• Title of publication: Palladium-Catalyzed Ligand-Controlled Regioselective Nucleophilic Aromatic Substitution of 1-(Chloromethyl)naphthalenes with Arylacetonitriles.
• Authors of publication: Zhang, Sheng; Yamamoto, Yoshinori; Bao, Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13981 - 13990
• a: 21.679 ± 0.006 Å
• b: 8.287 ± 0.002 Å
• c: 15.398 ± 0.005 Å
• α: 90°
• β: 106.663 ± 0.005°
• γ: 90°
• Cell volume: 2650.1 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No