Information card for entry 4025703

Structure parameters

• Formula: C11 H11 Br O3
• Calculated formula: C11 H11 Br O3
• SMILES: Br[C@]12C=CC(=O)[C@@H]3[C@H]1[C@@H]1O[C@H]2O[C@]3(C1)C
• Title of publication: Progress toward the Total Synthesis of (\±)-Havellockate
• Authors of publication: Rachel L. Beingessner; Julie A. Farand; Louis Barriault
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 6337 - 6346
• a: 5.68 ± 0.003 Å
• b: 8.405 ± 0.005 Å
• c: 21.474 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1025.2 ± 1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• 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: 0.0287
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No