Information card for entry 1507178

Structure parameters

• Formula: C16 H20 O
• Calculated formula: C16 H20 O
• SMILES: O[C@H](c1ccccc1)C=C=CC1CCCCC1
• Title of publication: Catalytic asymmetric synthesis of optically active allenes from terminal alkynes.
• Authors of publication: Ye, Juntao; Li, Suhua; Chen, Bo; Fan, Wu; Kuang, Jinqiang; Liu, Jinxian; Liu, Yu; Miao, Bukeyan; Wan, Baoqiang; Wang, Yuli; Xie, Xi; Yu, Qiong; Yuan, Weiming; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1346 - 1349
• a: 11.7903 ± 0.0003 Å
• b: 4.7128 ± 0.0001 Å
• c: 12.0475 ± 0.0003 Å
• α: 90°
• β: 93.584 ± 0.001°
• γ: 90°
• Cell volume: 668.11 ± 0.03 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No