Information card for entry 2232532

Structure parameters

• Common name: Thailandepsin A
• Chemical name: (<i>E</i>)-(1<i>S</i>,5<i>S</i>,6<i>R</i>,9<i>S</i>,20<i>R</i>)-6-[(2<i>S</i>)- butan-2-yl]-5-hydroxy-20-[2-(methylsulfanyl)ethyl]-2-oxa-11,12-dithia- 7,19,22-triazabicyclo[7.7.6]docosa-15-ene-3,8,18,21-tetraone
• Formula: C23 H37 N3 O6 S3
• Calculated formula: C23 H37 N3 O6 S3
• SMILES: S1SCC/C=C/[C@H]2OC(=O)C[C@H](O)[C@H](NC(=O)[C@H](NC(=O)[C@H](NC(=O)C2)CCSC)C1)[C@H](CC)C
• Title of publication: Thailandepsin A
• Authors of publication: Wang, Cheng; Cheng, Yi-Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2948 - o2949
• a: 12.7747 ± 0.0003 Å
• b: 13.2926 ± 0.0003 Å
• c: 15.4218 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2618.76 ± 0.11 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0269
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0711
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes