Information card for entry 7160561

Structure parameters

• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• Title of publication: Synthesis of the tricyclic skeleton of aberrarone.
• Authors of publication: Sui, Guoqing; Song, Xiaoqing; Guo, Huihui; Xie, Xiaolan; Ren, Li; Zhou, Wenming; Hao, Hong-Dong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 24
• Pages of publication: 5763 - 5766
• a: 8.4757 ± 0.0017 Å
• b: 11.538 ± 0.003 Å
• c: 11.708 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1145 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1845
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No