Information card for entry 7113362

Structure parameters

• Formula: C13 H16 O2
• Calculated formula: C13 H16 O2
• SMILES: O=C1[C@@]2(CCCC(=O)[C@@H]2CC#C)CCC1.O=C1[C@]2(CCCC(=O)[C@H]2CC#C)CCC1
• Title of publication: Propargylic cation-induced intermolecular electrophilic addition-semipinacol rearrangement
• Authors of publication: Hui Shao; Xiao-Ming Zhang; Shao-Hua Wang; Fu-Min Zhang; Yong-Qiang Tu; Chao Yang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 5691
• a: 12.5769 ± 0.0011 Å
• b: 7.8178 ± 0.0004 Å
• c: 12.5456 ± 0.0008 Å
• α: 90°
• β: 115.695 ± 0.01°
• γ: 90°
• Cell volume: 1111.55 ± 0.16 ų
• Cell temperature: 293.83 ± 0.1 K
• Ambient diffraction temperature: 293.83 ± 0.1 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: 0.0822
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No