Information card for entry 7120950

Structure parameters

• Formula: C23 H22 O3
• Calculated formula: C23 H22 O3
• SMILES: [C@@H]1(C(=C[C@@H]2[C@@H](/C(=C/c3ccccc3)C[C@H]12)O)C(=O)OC)c1ccccc1
• Title of publication: Multifunctional chiral phosphine-catalyzed [3+2] annulation of Morita-Baylis-Hillman carbonates with cyclopentenones: asymmetric synthesis of 4-oxo-hexahydropentalenes.
• Authors of publication: Wang, Chang; Gao, Zhenzhen; Zhou, Leijie; Wang, Qijun; Wu, Yang; Yuan, Chunhao; Liao, Jianning; Xiao, Yumei; Guo, Hongchao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 279 - 282
• a: 9.139 ± 0.004 Å
• b: 10.409 ± 0.004 Å
• c: 9.569 ± 0.004 Å
• α: 90°
• β: 99.93 ± 0.006°
• γ: 90°
• Cell volume: 896.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 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: 0.0456
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No