Information card for entry 1559305

Structure parameters

• Formula: C13 H21 Br O3
• Calculated formula: C13 H21 Br O3
• SMILES: Br[C@H]1C[C@@H]([C@@H]2C[C@@H]([C@H](CC=C)O2)O[C@@H]1CC)O
• Title of publication: Forwards and backwards ‒ synthesis of Laurencia natural products using a biomimetic and retrobiomimetic strategy incorporating structural reassignment of laurefurenynes C‒F
• Authors of publication: Chan, Hau Sun Sam; Thompson, Amber L.; Christensen, Kirsten E.; Burton, Jonathan W.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 6.6615 ± 0.0002 Å
• b: 9.1823 ± 0.0002 Å
• c: 22.2795 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1362.79 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0331
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0686
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No