Information card for entry 1557921

Structure parameters

• Formula: C70 H86 N12 O16
• Calculated formula: C70 H86 N12 O16
• SMILES: O=C(N[C@@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)O[C@@H]1C)Cc1ccc(O)cc1)CC(C)C)C(C)C)CCC2)[C@@H](O)c1ccccc1)CC(=O)N)Cc1c2c(c[nH]1)cccc2)CO)/C=C/c1c(cccc1)/C=C/C
• Title of publication: Production of Antitubercular Depsipeptides via Biosynthetic Engineering of Cinnamoyl Units
• Authors of publication: Yang, Zhijie; Sun, Changli; Liu, Zhiyong; Liu, Qing; Zhang, Tianyu; Ju, Jianhua; Ma, Junying
• Journal of publication: Journal of Natural Products
• Year of publication: 2020
• a: 12.6264 ± 0.0001 Å
• b: 21.0187 ± 0.0002 Å
• c: 15.1875 ± 0.0001 Å
• α: 90°
• β: 104.475 ± 0.001°
• γ: 90°
• Cell volume: 3902.67 ± 0.06 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0638
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No