Information card for entry 7233620

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: 9.2617 ± 0.0004 Å
• b: 17.7294 ± 0.0009 Å
• c: 11.9398 ± 0.0005 Å
• α: 90°
• β: 100.901 ± 0.002°
• γ: 90°
• Cell volume: 1925.19 ± 0.15 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: 0.0807
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No