Information card for entry 7160534

Structure parameters

• Formula: C15 H17 Br O3
• Calculated formula: C15 H17 Br O3
• Title of publication: Divergent synthetic studies towards bisabosqual A and fargenone B <i>via</i> an intramolecular S_N2 reaction.
• Authors of publication: Guo, Chen; Zhu, Mao-Mei; Ze Lang, Si-Ji; Wang, Ya-Wen; Xiao, Jian; Peng, Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 22
• Pages of publication: 5298 - 5300
• a: 9.81899 ± 0.00016 Å
• b: 9.17658 ± 0.00016 Å
• c: 15.266 ± 0.0003 Å
• α: 90°
• β: 101.939 ± 0.0017°
• γ: 90°
• Cell volume: 1345.78 ± 0.04 ų
• Cell temperature: 149.97 ± 0.1 K
• Ambient diffraction temperature: 149.97 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No