Information card for entry 1553837

Structure parameters

• Formula: C25 H29 N O5 S
• Calculated formula: C25 H29 N O5 S
• SMILES: c12[C@@]34[C@@H](C(C[C@@]3(CN(c1cccc2)S(=O)(=O)c1ccc(cc1)C)C(=O)OC)(C)C)CCO4.c12[C@]34[C@H](C(C[C@]3(CN(c1cccc2)S(=O)(=O)c1ccc(cc1)C)C(=O)OC)(C)C)CCO4
• Title of publication: Diastereoselective building up polycyclic tetrahydrofurans via tandem annulation of 1,n-enynes with aliphatic acids
• Authors of publication: Lv, Leiyang; Lu, Shenglin; Chen, Yuanjin; Li, Zhiping
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 2147
• a: 11.7381 ± 0.0004 Å
• b: 13.2058 ± 0.0005 Å
• c: 14.4879 ± 0.0006 Å
• α: 90°
• β: 98.487 ± 0.002°
• γ: 90°
• Cell volume: 2221.19 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No