Information card for entry 1555627

Structure parameters

• Formula: C29 H40 Cl2 O8
• Calculated formula: C29 H40 Cl2 O8
• SMILES: ClCCl.O(C(=O)C)[C@@H]1[C@@H](OC(=O)C)C[C@H]2[C@]3([C@H]([C@]4([C@@](C(=O)[C@@H](OC(=O)C4)C)(CC3=O)C)C)CC=C2C1(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: 7.6253 ± 0.001 Å
• b: 11.8707 ± 0.0016 Å
• c: 16.229 ± 0.002 Å
• α: 90°
• β: 90.932 ± 0.002°
• γ: 90°
• Cell volume: 1468.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No