Information card for entry 7104631

Structure parameters

• Formula: C19 H18 O
• Calculated formula: C19 H18 O
• SMILES: O=CCC1(CC1(c1ccccc1)c1ccccc1)C=C
• Title of publication: Zirconocene-mediated ligand-switched selective cleavage of active and inert carbon-carbon bonds in allylcyclopropanes.
• Authors of publication: Wang, Chao; Deng, Liang; Yan, Jun; Wang, Hailin; Luo, Qian; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 29
• Pages of publication: 4414 - 4416
• a: 14.631 ± 0.003 Å
• b: 12.773 ± 0.003 Å
• c: 9.3737 ± 0.0019 Å
• α: 90°
• β: 121.93 ± 0.03°
• γ: 90°
• Cell volume: 1486.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No