Information card for entry 1551278

Structure parameters

• Formula: C32 H39.9 Cl N4 O7.45
• Calculated formula: C32 H39.896 Cl N4 O7.448
• SMILES: [C@@H]1([C@@H]([C@@]23CC[C@H]([C@@]([C@@H](C1)OC(=O)CCl)([C@]2(O)C(=O)[C@@H](O)C3)C)C)C)C1=CCN2N(C1)C(=O)N(C2=O)c1ccccc1.N#CC.O
• Title of publication: Diverse compounds from pleuromutilin lead to a thioredoxin inhibitor and inducer of ferroptosis
• Authors of publication: Evijola Llabani; Robert W. Hicklin; Hyang Yeon Lee; Stephen E. Motika; Lisa A. Crawford; Eranthie Weerapana; Paul J. Hergenrother
• Journal of publication: Nature Chemistry
• Year of publication: 2019
• Journal volume: 11
• Pages of publication: 521 - 532
• a: 8.5146 ± 0.0003 Å
• b: 14.5929 ± 0.0005 Å
• c: 24.9839 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3104.32 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes