Information card for entry 1517440

Structure parameters

• Formula: C12 H14 O3
• Calculated formula: C12 H14 O3
• SMILES: O=C1O[C@@H]2[C@@H]([C@@H]3[C@@](C=CC3=O)(CC2)C)C1.O=C1O[C@H]2[C@H]([C@H]3[C@](C=CC3=O)(CC2)C)C1
• Title of publication: Total Synthesis of Aplykurodinone-1.
• Authors of publication: Liu, Gang; Mei, Guangjian; Chen, Runwen; Yuan, Haina; Yang, Zhen; Li, Chuang-Chuang
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 17
• Pages of publication: 4380
• a: 10.1115 ± 0.0002 Å
• b: 9.668 ± 0.0002 Å
• c: 10.4467 ± 0.0007 Å
• α: 90°
• β: 100.429 ± 0.007°
• γ: 90°
• Cell volume: 1004.38 ± 0.08 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No