Information card for entry 1545303

Structure parameters

• Formula: C12 H16 O3
• Calculated formula: C12 H16 O3
• SMILES: O1C(=O)C[C@H]2[C@@H]1CC[C@@]1(CCC(=O)[C@H]21)C.O1C(=O)C[C@@H]2[C@H]1CC[C@]1(CCC(=O)[C@@H]21)C
• Title of publication: Formal Synthesis of (±)-Aplykurodinone-1 through a Hetero-Pauson-Khand Cycloaddition Approach.
• Authors of publication: Tao, Cheng; Zhang, Jing; Chen, Xiaoming; Wang, Huifei; Li, Yun; Cheng, Bin; Zhai, Hongbin
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 5
• Pages of publication: 1056 - 1059
• a: 12.17 ± 0.006 Å
• b: 11.066 ± 0.006 Å
• c: 8.455 ± 0.004 Å
• α: 90°
• β: 109.476 ± 0.01°
• γ: 90°
• Cell volume: 1073.5 ± 0.9 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 566 ± 2 K
• Number of distinct elements: 3
• 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: 0.0973
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.2872
• Weighted residual factors for all reflections included in the refinement: 0.3137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No