Information card for entry 1503104

Structure parameters

• Formula: C19 H20 O4
• Calculated formula: C19 H20 O4
• SMILES: C1(=O)[C@H]2[C@@H](C(=O)O1)[C@H](C=C[C@H]2CCC(=O)CC)c1ccccc1
• 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: 5.3565 ± 0.0001 Å
• b: 7.6392 ± 0.0002 Å
• c: 10.099 ± 0.0002 Å
• α: 76.068 ± 0.001°
• β: 85.27 ± 0.001°
• γ: 86.338 ± 0.001°
• Cell volume: 399.308 ± 0.015 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No