Information card for entry 1554311

Structure parameters

• Formula: C15 H18 O2
• Calculated formula: C15 H18 O2
• SMILES: O=C(O)C(=C\C(=C)c1ccccc1)\CCCC
• Title of publication: 2,3-Allenoic acids via palladium-catalyzed carboxylation of propargylic alcohols
• Authors of publication: Zheng, Wei-Feng; Zhang, Wanli; Huang, Jianhao; Yu, Yibo; Qian, Hui; Ma, Shengming
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 1900
• a: 5.6491 ± 0.0004 Å
• b: 11.5037 ± 0.0011 Å
• c: 11.5175 ± 0.0007 Å
• α: 111.795 ± 0.007°
• β: 99.48 ± 0.006°
• γ: 90.087 ± 0.007°
• Cell volume: 683.87 ± 0.1 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: 0.0879
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.2031
• Weighted residual factors for all reflections included in the refinement: 0.2213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No