Information card for entry 2101408

Structure parameters

• Common name: Triostin C
• Formula: C54.67 H72 Cl2 N12 O12.67 S2
• Calculated formula: C54.661 H70.661 Cl1.983 N12 O12.678 S2
• SMILES: CC([C@H]([C@H]1C(=O)OC[C@@H](NC(=O)c2cnc3c(n2)cccc3)C(=O)N[C@@H](C)C(=O)N([C@H]2CSSC[C@@H](C(=O)N1C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](COC(=O)[C@@H](N(C2=O)C)[C@@H](C(C)C)C)NC(=O)c1cnc2c(n1)cccc2)C)C)C.O.ClC(Cl)Cl
• 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: 16.054 ± 0.008 Å
• b: 17.128 ± 0.009 Å
• c: 22.706 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6244 ± 6 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• 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: 0.1403
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections: 0.1626
• Weighted residual factors for significantly intense reflections: 0.1267
• Goodness-of-fit parameter for all reflections: 1.111
• Goodness-of-fit parameter for significantly intense reflections: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No