Information card for entry 4028160

Structure parameters

• Formula: C14 H16 O6
• Calculated formula: C14 H16 O6
• SMILES: O=C1OC[C@@]2(O)[C@@]1(OC[C@H]2OCc1ccccc1)CO
• Title of publication: Total Synthesis of (-)-Cinatrin C1 Based on an In(OTf)3-Catalyzed Conia-Ene Reaction
• Authors of publication: Fumiya Urabe; Shunsuke Nagashima; Keisuke Takahashi; Jun Ishihara; Susumi Hatakeyama
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3847 - 3857
• a: 6.9339 ± 0.0007 Å
• b: 7.4506 ± 0.0007 Å
• c: 12.9466 ± 0.0013 Å
• α: 90°
• β: 90.3446 ± 0.0013°
• γ: 90°
• Cell volume: 668.83 ± 0.11 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.0346
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No