Information card for entry 4109932

Structure parameters

• Formula: C34 H36 O4
• Calculated formula: C34 H36 O4
• SMILES: O=C1OC[C@@]23C(=C1CC(C)C)[C@@H]([C@@]1(C(=C(C(=O)OC1)CC(C)C)[C@@H]2c1ccccc1)C=C3)c1ccccc1.O=C1OC[C@]23C(=C1CC(C)C)[C@H]([C@]1(C(=C(C(=O)OC1)CC(C)C)[C@H]2c1ccccc1)C=C3)c1ccccc1
• Title of publication: trans-RhCl(CO)(PPh3)2-Catalyzed Monomeric and Dimeric Cycloisomerization of Propargylic 2,3-Dienoates. Establishment of α,β-Unsaturated δ-Lactone Rings by Cyclometallation
• Authors of publication: Xuefeng Jiang; Shengming Ma
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 11600 - 11607
• a: 28.98 ± 0.008 Å
• b: 9.097 ± 0.002 Å
• c: 21.175 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5582 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1616
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1711
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.803
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No