Information card for entry 4034870

Structure parameters

• Formula: C18 H13 Cl O
• Calculated formula: C18 H13 Cl O
• SMILES: Clc1ccc(C(=O)c2c(c3c(cc2)cccc3)C)cc1
• 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: 16.0549 ± 0.0014 Å
• b: 6.3429 ± 0.0006 Å
• c: 27.394 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2789.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No