Information card for entry 4109933

Structure parameters

• Formula: C22 H20 O2
• Calculated formula: C22 H20 O2
• SMILES: O=C1OC/C(=C\c2ccccc2)C(=C1Cc1ccccc1)C(=C)C
• 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: 6.0205 ± 0.0007 Å
• b: 16.6705 ± 0.0018 Å
• c: 17.5656 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1763 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No