Information card for entry 4101935

Structure parameters

• Formula: C7 H4 Cl2 O3 S
• Calculated formula: C7 H4 Cl2 O3 S
• SMILES: [C@H]12SC=C([C@H]1C(=O)C2(Cl)Cl)C(=O)O.[C@@H]12SC=C([C@@H]1C(=O)C2(Cl)Cl)C(=O)O
• Title of publication: Cyclobutanone Analogues of β-Lactams Revisited: Insights into Conformational Requirements for Inhibition of Serine- and Metallo-β-Lactamases
• Authors of publication: Jarrod W. Johnson; Michael Gretes; Valerie J. Goodfellow; Laura Marrone; Miriam L. Heynen; Natalie C. J. Strynadka; Gary I. Dmitrienko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2558 - 2560
• a: 7.464 ± 0.003 Å
• b: 10.568 ± 0.004 Å
• c: 11.51 ± 0.004 Å
• α: 90°
• β: 101.187 ± 0.005°
• γ: 90°
• Cell volume: 890.7 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.319
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No