Information card for entry 4109934

Structure parameters

• Formula: C20 H21 Br O3
• Calculated formula: C20 H21 Br O3
• SMILES: Brc1ccc(c2c3C(C(=O)OCc3ccc2COC)CCC)cc1
• 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: 15.432 ± 0.002 Å
• b: 14.14 ± 0.002 Å
• c: 8.4535 ± 0.0012 Å
• α: 90°
• β: 102.317 ± 0.003°
• γ: 90°
• Cell volume: 1802.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1034
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1345
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No