Information card for entry 1504076

Structure parameters

• Formula: C15 H17 Cl O2
• Calculated formula: C15 H17 Cl O2
• SMILES: c1ccccc1[C@@H]([C@@]1(CCC[C@@]1(CC#C)O)O)Cl.c1ccccc1[C@H]([C@]1(CCC[C@]1(CC#C)O)O)Cl
• 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: 9.4886 ± 0.0018 Å
• b: 8.7358 ± 0.0016 Å
• c: 16.598 ± 0.003 Å
• α: 90°
• β: 95.417 ± 0.009°
• γ: 90°
• Cell volume: 1369.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No