Information card for entry 1555415

Structure parameters

• Formula: C14 H22 O4
• Calculated formula: C14 H22 O4
• SMILES: O[C@@]12[C@@](CO)(CC[C@@H]3[C@]1(COC3=O)C)[C@@H](CC2)C
• Title of publication: Protecting-Group-Free Total Synthesis of (-)-Jiadifenolide: Development of a [4 + 1] Annulation toward Multisubstituted Tetrahydrofurans.
• Authors of publication: Shen, Yang; Li, Linbin; Pan, Zhisheng; Wang, Yinglu; Li, Jundong; Wang, Kuangyu; Wang, Xiance; Zhang, Youyu; Hu, Tianhui; Zhang, Yandong
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5480 - 5483
• a: 6.5953 ± 0.0015 Å
• b: 9.079 ± 0.002 Å
• c: 21.403 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1281.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0512
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.1778
• 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