Information card for entry 1545441

Structure parameters

• Formula: C12 H14 O3
• Calculated formula: C12 H14 O3
• SMILES: O=C1[C@@H]2C3=CC(=O)O[C@@H]3CC[C@@]2(CC1)C.O=C1[C@H]2C3=CC(=O)O[C@H]3CC[C@]2(CC1)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: 6.441 ± 0.003 Å
• b: 6.505 ± 0.003 Å
• c: 25.382 ± 0.014 Å
• α: 90°
• β: 93.324 ± 0.014°
• γ: 90°
• Cell volume: 1061.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1526
• Residual factor for significantly intense reflections: 0.1314
• Weighted residual factors for significantly intense reflections: 0.4358
• Weighted residual factors for all reflections included in the refinement: 0.5268
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No