Information card for entry 1503662

Structure parameters

• Common name: aa_py4os2
• Formula: C14 H13 N O3 S2
• Calculated formula: C14 H13 N O3 S2
• SMILES: S=C(NCc1ccccc1OC)c1occc(=S)c1O
• Title of publication: Thioamide hydroxypyrothiones supersede amide hydroxypyrothiones in potency against anthrax lethal factor.
• Authors of publication: Agrawal, Arpita; de Oliveira, César Augusto F; Cheng, Yuhui; Jacobsen, Jennifer A.; McCammon, J. Andrew; Cohen, Seth M.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2009
• Journal volume: 52
• Journal issue: 4
• Pages of publication: 1063 - 1074
• a: 13.516 ± 0.006 Å
• b: 9.108 ± 0.004 Å
• c: 22.558 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2777 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No