Information card for entry 4512275

Structure parameters

• Formula: C15 H11 Cl O
• Calculated formula: C15 H11 Cl O
• SMILES: Clc1ccc(/C=C(\c2ccccc2)C=O)cc1
• Title of publication: Palladium-Catalyzed Dehydrogenative β-Arylation of Simple Saturated Carbonyls by Aryl Halides
• Authors of publication: Gandeepan, Parthasarathy; Rajamalli, P.; Cheng, Chien-Hong
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4485
• a: 5.8543 ± 0.0005 Å
• b: 22.954 ± 0.003 Å
• c: 8.9509 ± 0.0009 Å
• α: 90°
• β: 96.206 ± 0.004°
• γ: 90°
• Cell volume: 1195.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No