Information card for entry 4034886

Structure parameters

• Formula: C8 H9 Br O2
• Calculated formula: C8 H9 Br O2
• SMILES: BrC1=CCC[C@H]2CC(=O)O[C@@H]12.BrC1=CCC[C@@H]2CC(=O)O[C@H]12
• Title of publication: An Approach to the 9-Oxo-10-oxabicyclo[5.3.0]dec-2-ene Core of the Guaianolide and Pseudoguaianolide Sesquiterpenes via a Domino Electrocyclic Ring-Opening/Carboxylic Acid Trapping of a gem-Dibromocyclopropane.
• Authors of publication: Kim, Simon J.; Lough, Alan J.; Batey, Robert A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 22
• Pages of publication: 13799 - 13810
• a: 8.6931 ± 0.0006 Å
• b: 10.0516 ± 0.0007 Å
• c: 9.0312 ± 0.0007 Å
• α: 90°
• β: 97.883 ± 0.002°
• γ: 90°
• Cell volume: 781.69 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0233
• Residual factor for significantly intense reflections: 0.0176
• Weighted residual factors for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No