Information card for entry 4105619

Structure parameters

• Formula: C11 H13 N O2 S4
• Calculated formula: C11 H13 N O2 S4
• SMILES: S1c2c(SC)c(O)c(SC)c(SC)c2NC(=O)C1
• Title of publication: Metabolites from the Induced Expression of Cryptic Single Operons Found in the Genome of Burkholderia pseudomallei
• Authors of publication: John B. Biggins; Xiaofei Liu; Zhiyang Feng; Sean F. Brady
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 1638 - 1641
• a: 9.8403 ± 0.001 Å
• b: 17.7022 ± 0.0015 Å
• c: 15.5474 ± 0.0013 Å
• α: 90°
• β: 95.805 ± 0.003°
• γ: 90°
• Cell volume: 2694.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1033
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No