Information card for entry 1555626

Structure parameters

• Formula: C31 H46 O8
• Calculated formula: C31 H46 O8
• SMILES: O[C@H]([C@@]12O[C@H]2C[C@@]2([C@@]1(CC(=O)[C@]1([C@@H]3C[C@H](OC(=O)C)[C@@H](OC(=O)C)C(C3=CC[C@@H]21)(C)C)C)C)C)C.O=C(C)C
• 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: 7.4728 ± 0.0007 Å
• b: 11.6974 ± 0.0011 Å
• c: 33.552 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2932.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.1916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No