Information card for entry 7160532

Structure parameters

• Formula: C16 H22 O3
• Calculated formula: C16 H22 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: 15.757 ± 0.0002 Å
• b: 10.1218 ± 0.0001 Å
• c: 18.1651 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2897.14 ± 0.06 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No