Information card for entry 4036816

Structure parameters

• Formula: C16 H14 O4
• Calculated formula: C16 H14 O4
• SMILES: C1Oc2c(cc3[C@@]4(CCC(=O)C=C4[C@H](c3c2)O)C=C)O1
• Title of publication: Formal Synthesis of Gracilamine Using Rh(I)-Catalyzed [3 + 2 + 1] Cycloaddition of 1-Yne-Vinylcyclopropanes and CO.
• Authors of publication: Bose, Sritama; Yang, Jun; Yu, Zhi-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 15
• Pages of publication: 6757 - 6765
• a: 8.9516 ± 0.0007 Å
• b: 10.8253 ± 0.0008 Å
• c: 27.1895 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2634.8 ± 0.3 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 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: 0.0853
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No