Information card for entry 4101932

Structure parameters

• Formula: C21 H18 Cl2 O4 S
• Calculated formula: C21 H18 Cl2 O4 S
• SMILES: S1[C@H]2[C@@H]([C@@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@H]1OC)C(=O)C2(Cl)Cl.S1[C@@H]2[C@H]([C@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@@H]1OC)C(=O)C2(Cl)Cl
• 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: 9.6137 ± 0.0019 Å
• b: 9.816 ± 0.002 Å
• c: 12.382 ± 0.003 Å
• α: 72.737 ± 0.004°
• β: 67.724 ± 0.003°
• γ: 70.553 ± 0.004°
• Cell volume: 999.9 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No