Information card for entry 1571946

Structure parameters

• Formula: C18 H17 Br O2
• Calculated formula: C18 H17 Br O2
• SMILES: O1c2c([C@]3([C@@H]1CC(=O)C=C3)CC=C)cc(cc2Br)CC=C.O1c2c([C@@]3([C@H]1CC(=O)C=C3)CC=C)cc(cc2Br)CC=C
• Title of publication: Total synthesis, biological evaluation and biosynthetic re-evaluation of <i>Illicium</i>-derived neolignans.
• Authors of publication: Arnold, Robert E.; Saska, Jan; Mesquita-Ribeiro, Raquel; Dajas-Bailador, Federico; Taylor, Laurence; Lewis, William; Argent, Stephen; Shao, Huiling; Houk, Kendall N.; Denton, Ross M.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 30
• Pages of publication: 11783 - 11793
• a: 17.6068 ± 0.0005 Å
• b: 7.4294 ± 0.0002 Å
• c: 12.3043 ± 0.0004 Å
• α: 90°
• β: 108.692 ± 0.003°
• γ: 90°
• Cell volume: 1524.61 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0292
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No