Information card for entry 1551277

Structure parameters

• Formula: C22 H31 Cl O3
• Calculated formula: C22 H31 Cl O3
• SMILES: ClCC(=O)O[C@H]1[C@@]2([C@@H](CC[C@]3([C@H]([C@@H](C1)C(=C)C=C)C)[C@H]2C(=O)CC3)C)C
• 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: 13.1784 ± 0.0016 Å
• b: 13.1784 ± 0.0016 Å
• c: 9.8668 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1484 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes