Information card for entry 1507714

Structure parameters

• Formula: C19 H16 O2
• Calculated formula: C19 H16 O2
• SMILES: O=C1CCC\1=C(c1ccccc1)\C(=O)c1ccc(cc1)C
• Title of publication: PdCl(2)-Catalyzed Oxidative Cycloisomerization of 3-Cyclopropylideneprop-2-en-1-ones.
• Authors of publication: Miao, Maozhong; Cao, Jian; Zhang, Jingjing; Huang, Xian; Wu, Luling
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2718 - 2721
• a: 10.8538 ± 0.0004 Å
• b: 8.9514 ± 0.0004 Å
• c: 15.9329 ± 0.0006 Å
• α: 90°
• β: 104.028 ± 0.004°
• γ: 90°
• Cell volume: 1501.82 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0642
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No