Information card for entry 1555629

Structure parameters

• Formula: C28 H44 O9
• Calculated formula: C28 H44 O9
• SMILES: O.O[C@H]([C@]1(C2[C@]([C@H]3[C@]([C@H]4C(=CC3)C([C@H](OC(=O)C)[C@@H](OC(=O)C)C4)(C)C)(C(=O)C=2)C)(C[C@@H]1O)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: 9.3211 ± 0.0016 Å
• b: 11.4032 ± 0.0019 Å
• c: 26.089 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2773 ± 0.8 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: 0.0532
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No