Information card for entry 1555417

Structure parameters

• Formula: C15 H18 O7
• Calculated formula: C15 H18 O7
• SMILES: O[C@]12[C@@H]3O[C@@]4(O)[C@@]5([C@H](C)CC[C@@]5(OC4=O)[C@]2(C)COC1=O)C3
• 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: 7.187 ± 0.0004 Å
• b: 8.7702 ± 0.0004 Å
• c: 11.015 ± 0.0006 Å
• α: 90°
• β: 98.176 ± 0.005°
• γ: 90°
• Cell volume: 687.23 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No