Information card for entry 1550912

Structure parameters

• Formula: C18 H18 O3
• Calculated formula: C18 H18 O3
• SMILES: O[C@](c1ccccc1)(/C=C(\c1ccccc1)C(=O)OC)C
• Title of publication: Hydroxy Group-Enabled Highly Regio- and Stereo-selective Hydrocarboxylation of Alkynes
• Authors of publication: Huang, Chaofan; Qian, Hui; Zhang, Wanli; Ma, Shengming
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 7.9579 ± 0.0001 Å
• b: 12.9023 ± 0.0002 Å
• c: 14.8437 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1524.08 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No