Information card for entry 1563206

Structure parameters

• Formula: C16 H18 O3
• Calculated formula: C16 H18 O3
• SMILES: c1(ccccc1)/C=C1\C[C@@]2([C@@](CCC2=O)(OC1)O)C.c1(ccccc1)/C=C1\C[C@]2([C@](CCC2=O)(OC1)O)C
• Title of publication: Allylic Alcohol Synthesis by Ni-Catalyzed Direct and Selective Coupling of Alkynes and Methanol
• Authors of publication: chen, Herong; Zhou, Zhijun; Kong, Wangqing
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.8774 ± 0.0004 Å
• b: 11.4152 ± 0.0004 Å
• c: 13.2381 ± 0.0005 Å
• α: 90°
• β: 95.989 ± 0.002°
• γ: 90°
• Cell volume: 1334.19 ± 0.09 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: 0.0372
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No