Information card for entry 4109930

Structure parameters

• Formula: C40 H32 O4
• Calculated formula: C40 H32 O4
• SMILES: O=C1OC[C@@]23C(=C1Cc1ccccc1)[C@@H]([C@@]1(C(=C(C(=O)OC1)Cc1ccccc1)[C@@H]2c1ccccc1)C=C3)c1ccccc1.O=C1OC[C@]23C(=C1Cc1ccccc1)[C@H]([C@]1(C(=C(C(=O)OC1)Cc1ccccc1)[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: 11.4483 ± 0.0013 Å
• b: 30.37 ± 0.003 Å
• c: 8.4474 ± 0.001 Å
• α: 90°
• β: 98.854 ± 0.003°
• γ: 90°
• Cell volume: 2902 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2057
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No