Information card for entry 1571949

Structure parameters

• Formula: C19 H19 Br O3
• Calculated formula: C19 H19 Br O3
• SMILES: O1C(CC2(c3cc(cc(c13)Br)CC=C)C=CC(=O)C=C2)OCC
• 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: 8.0674 ± 0.0003 Å
• b: 10.0413 ± 0.0005 Å
• c: 11.4509 ± 0.0005 Å
• α: 90.265 ± 0.004°
• β: 105.787 ± 0.004°
• γ: 106.88 ± 0.004°
• Cell volume: 850.63 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No