Information card for entry 1554470

Structure parameters

• Formula: C26 H30 N4 O9
• Calculated formula: C26 H30 N4 O9
• SMILES: c1cc(ccc1[C@@H]1[C@@](C)(C(=O)N2C[C@@H](N(C(=O)[C@@]3([C@@H](c4ccc(cc4)N(=O)=O)O3)C)C[C@@H]2C)C)O1)N(=O)=O.O
• Title of publication: Total synthesis and structure revision of chrysamide B
• Authors of publication: Chen, Jinhong; Li, Junfang; Zhu, Longqing; Peng, Xue; Feng, Yiyue; Lu, Yingmei; Hu, Xiaoling; Liang, Jianpin; Zhao, Quanyi; Wang, Zhen
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 23
• Pages of publication: 3402
• a: 9.9349 ± 0.0009 Å
• b: 5.4755 ± 0.0005 Å
• c: 25.351 ± 0.003 Å
• α: 90°
• β: 101.162 ± 0.01°
• γ: 90°
• Cell volume: 1353 ± 0.2 ų
• Cell temperature: 292.9 ± 0.8 K
• Ambient diffraction temperature: 292.9 ± 0.8 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0558
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No