Information card for entry 1516315

Structure parameters

• Formula: C23 H24 O
• Calculated formula: C23 H24 O
• SMILES: C1(=O)CC(CCC1)/C(=C(\C=C\c1ccccc1)c1ccccc1)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: 32.0014 ± 0.0017 Å
• b: 10.3331 ± 0.0005 Å
• c: 22.6217 ± 0.0012 Å
• α: 90°
• β: 96.632 ± 0.001°
• γ: 90°
• Cell volume: 7430.3 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1525
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 1503448
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No