Information card for entry 2101409

Structure parameters

• Common name: Triostin A
• Formula: C64 H90 N12 O16 S2
• Calculated formula: C64 H90 N12 O16 S2
• SMILES: C[C@@H]1NC(=O)[C@@H](COC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CSSC[C@H](N(C1=O)C)C(=O)N(C)[C@@H](C(C)C)C(=O)OC[C@@H](NC(=O)c1cnc3c(n1)cccc3)C(=O)N[C@H](C(=O)N2C)C)NC(=O)c1cnc2c(n1)cccc2.CC(CCOC(=O)C)C.CC(CCOC(=O)C)C
• Title of publication: Structures of quinoxaline antibiotics
• Authors of publication: Sheldrick, G. M.; Heine, A.; Schmidt-Bäse, K.; Pohl, E.; Jones, P. G.; Paulus, E.; Waring, M. J.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 987 - 999
• a: 20.94 ± 0.02 Å
• b: 18.53 ± 0.02 Å
• c: 18.8 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7295 ± 13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections: 0.1824
• Weighted residual factors for significantly intense reflections: 0.1641
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.227
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No