Information card for entry 4512277

Structure parameters

• Formula: C17 H16 O
• Calculated formula: C17 H16 O
• SMILES: O=C(c1ccccc1)C(=C\c1ccc(C)cc1)\C
• 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: 12.7973 ± 0.0006 Å
• b: 6.1187 ± 0.0002 Å
• c: 16.9311 ± 0.0008 Å
• α: 90°
• β: 101.782 ± 0.002°
• γ: 90°
• Cell volume: 1297.82 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No