Information card for entry 7120949

Structure parameters

• Formula: C23 H20 O3
• Calculated formula: C23 H20 O3
• SMILES: O=C1C(=C\c2ccccc2)\C[C@H]2[C@@H]1C=C(C(=O)OC)[C@@H]2c1ccccc1
• 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: 9.2479 ± 0.0005 Å
• b: 10.441 ± 0.0005 Å
• c: 9.4838 ± 0.0005 Å
• α: 90°
• β: 99.49 ± 0.005°
• γ: 90°
• Cell volume: 903.2 ± 0.08 ų
• Cell temperature: 109.1 K
• Ambient diffraction temperature: 109.1 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: 0.0321
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No