Information card for entry 7155616

Structure parameters

• Formula: C23 H24 O
• Calculated formula: C23 H24 O
• SMILES: O1CC2=C(c3c(C)cccc3)[C@@](C[C@@]2(C1)C)(c1ccccc1)C=C.O1CC2=C(c3c(C)cccc3)[C@](C[C@]2(C1)C)(c1ccccc1)C=C
• Title of publication: Palladium(0)-catalyzed [2+2+1] cyclization of 1,6-enynes with vinyl bromides: a highly diastereoselective synthesis of terahydro-1H-cyclopenta[c]furans bearing two quaternary carbon centers
• Authors of publication: Diao, Yunxia; Zuo, Zhijun; Wang, Hui; Liu, Jingjing; Luan, Xinjun
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.968 ± 0.002 Å
• b: 10.431 ± 0.003 Å
• c: 10.921 ± 0.003 Å
• α: 62.684 ± 0.004°
• β: 78.845 ± 0.004°
• γ: 62.833 ± 0.003°
• Cell volume: 897.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No