Information card for entry 1555630

Structure parameters

• Formula: C28 H40 O9
• Calculated formula: C28 H38 O9
• SMILES: O(C(=O)C)[C@H]1C(C2=CC[C@H]3[C@@]4([C@H]([C@@](C)(O)C(=O)[C@]4(CC(=O)[C@]3([C@@H]2C[C@@H]1OC(=O)C)C)C)C=O)C)(C)C.O
• Title of publication: Synthesis of a Small-Molecule Library with Skeletal Diversity from Hemslecin A via the Reaction-Discovery Strategy.
• Authors of publication: Ren, Jian; Shi, Xin; Li, Xiao-Nian; Li, Lai-Wei; Su, Jia; Shao, Li-Dong; Zhao, Qin-Shi
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 16
• Pages of publication: 3948 - 3951
• a: 26.073 ± 0.006 Å
• b: 7.8003 ± 0.0019 Å
• c: 29.094 ± 0.007 Å
• α: 90°
• β: 91.171 ± 0.004°
• γ: 90°
• Cell volume: 5916 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.1209
• Weighted residual factors for significantly intense reflections: 0.3218
• Weighted residual factors for all reflections included in the refinement: 0.3308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No