Information card for entry 1503103

Structure parameters

• Formula: C24 H23 F3 O
• Calculated formula: C24 H23 F3 O
• SMILES: C1(CCCC\1=C(\C=C\c1ccccc1)c1ccc(cc1)C(F)(F)F)CC(=O)C
• Title of publication: Highly selective nickel-catalyzed three-component coupling of alkynes with enones and alkenyl boronic acids: a novel route to substituted 1,3-dienes
• Authors of publication: Yang, Chun-Ming; Jeganmohan, Masilamani; Parthasarathy, Kanniyappan; Cheng, Chien-Hong
• Journal of publication: Organic Letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 16
• Pages of publication: 3610 - 3613
• a: 9.5151 ± 0.0016 Å
• b: 9.9721 ± 0.0017 Å
• c: 10.8051 ± 0.0018 Å
• α: 86.882 ± 0.002°
• β: 89.898 ± 0.002°
• γ: 75.105 ± 0.002°
• Cell volume: 989.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No