Information card for entry 1507715

Structure parameters

• Formula: C19 H16 O2
• Calculated formula: C19 H16 O2
• SMILES: O1C(=C(C2(C1=O)CC2)c1ccccc1)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: 9.0049 ± 0.0007 Å
• b: 9.2666 ± 0.0008 Å
• c: 10.8332 ± 0.001 Å
• α: 110.973 ± 0.008°
• β: 96.112 ± 0.007°
• γ: 113.906 ± 0.008°
• Cell volume: 737.42 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No