Information card for entry 1555761

Structure parameters

• Formula: C29 H30 N2 O8
• Calculated formula: C29 H30 N2 O8
• SMILES: N(=O)(=O)c1ccc(C(=O)OC[C@@]2(C3=C(COC(=O)c4ccc(N(=O)=O)cc4)[C@@H](C=C[C@@H]3C(C2)(C)C)C)C)cc1.N(=O)(=O)c1ccc(C(=O)OC[C@]2(C3=C(COC(=O)c4ccc(N(=O)=O)cc4)[C@H](C=C[C@H]3C(C2)(C)C)C)C)cc1
• Title of publication: Catalytic Enantioselective Total Synthesis of Hypocrolide A.
• Authors of publication: Qiao, Chuang; Zhang, Wen; Han, Jing-Chun; Li, Chuang-Chuang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 19
• Pages of publication: 4932 - 4935
• a: 28.362 ± 0.002 Å
• b: 5.9866 ± 0.0001 Å
• c: 16.1832 ± 0.0003 Å
• α: 90°
• β: 100.97 ± 0.007°
• γ: 90°
• Cell volume: 2697.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0897
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No