Information card for entry 1552488

Structure parameters

• Formula: C13 H15 N3 O5 S
• Calculated formula: C13 H15 N3 O5 S
• SMILES: s1c2c(nc(n(c2=O)CC(=O)OC(C)(C)C)C)c(N(=O)=O)c1
• Title of publication: Chemical Space Exploration around Thieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one Scaffold Led to a Novel Class of Highly Active <i>Clostridium difficile</i> Inhibitors.
• Authors of publication: Shao, Xuwei; AbdelKhalek, Ahmed; Abutaleb, Nader S.; Velagapudi, Uday Kiran; Yoganathan, Sabesan; Seleem, Mohamed N.; Talele, Tanaji T.
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2019
• a: 12.3726 ± 0.0007 Å
• b: 11.22 ± 0.0006 Å
• c: 10.9487 ± 0.0006 Å
• α: 90°
• β: 99.0665 ± 0.0008°
• γ: 90°
• Cell volume: 1500.92 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0388
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No