Information card for entry 1553390

Structure parameters

• Formula: C38 H50 O14 S
• Calculated formula: C38 H50 O14 S
• SMILES: C1(=O)/C2=C(/CC[C@@H](C(=O)[C@@H]3[C@@H](S[C@@H]4[C@H]5C(=O)[C@H](CC/C(=C6/C(=O)O[C@]78[C@@H]4[C@H](O)[C@@](O[C@]568)([C@H](C7)C)C)O)C)[C@@H]4[C@]5(O1)[C@]23O[C@]([C@H]4O)([C@H](C5)C)C)C)O.O.O
• Title of publication: Abyssomicin Monomers and Dimers from the Marine-Derived Streptomyces koyangensis SCSIO 5802.
• Authors of publication: Huang, Hongbo; Song, Yongxiang; Li, Xin; Wang, Xin; Ling, Chunyao; Qin, Xiangjing; Zhou, Zhenbin; Li, Qinglian; Wei, Xiaoyi; Ju, Jianhua
• Journal of publication: Journal of natural products
• Year of publication: 2018
• Journal volume: 81
• Journal issue: 8
• Pages of publication: 1892 - 1898
• a: 13.403 ± 0.0008 Å
• b: 13.403 ± 0.0008 Å
• c: 17.8604 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2778.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 171
• Hermann-Mauguin space group symbol: P 62
• Hall space group symbol: P 62
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No