Information card for entry 1504075

Structure parameters

• Formula: C16 H18 O2
• Calculated formula: C16 H18 O2
• SMILES: C=C=C[C@@H](c1ccccc1)[C@@]1(C(=O)CCCC1)O.C=C=C[C@H](c1ccccc1)[C@]1(C(=O)CCCC1)O
• Title of publication: Acid-catalyzed skeletal rearrangement of epoxy alkynes: a fast access to highly functionalized allenes.
• Authors of publication: Zheng, Zhao-Jing; Shu, Xing-Zhong; Ji, Ke-Gong; Zhao, Shu-Chun; Liang, Yong-Min
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3214 - 3217
• a: 9.971 ± 0.011 Å
• b: 8.96 ± 0.01 Å
• c: 15.88 ± 0.017 Å
• α: 90°
• β: 103.924 ± 0.016°
• γ: 90°
• Cell volume: 1377 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0671
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No