Information card for entry 7233621

Structure parameters

• Formula: C23 H22 O3
• Calculated formula: C23 H22 O3
• Title of publication: Calcium-catalyzed regioselective dehydrative cross-coupling of propargylic alcohols with 1,3-dicarbonyl compounds
• Authors of publication: Xie, Peizhong; Wo, Xiangyang; Yang, Xiaobo; Cai, Xinying; Li, Shuangshuang; Gao, Cuiqing; Fu, Weishan; Sun, Zuolian; Loh, Teck-Peng
• Journal of publication: Green Chemistry
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 19
• Pages of publication: 5207
• a: 11.367 ± 0.0007 Å
• b: 15.8302 ± 0.001 Å
• c: 11.4198 ± 0.0007 Å
• α: 90°
• β: 114.025 ± 0.002°
• γ: 90°
• Cell volume: 1876.9 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No