Information card for entry 4023685

Structure parameters

• Formula: C7 H6 Cl2 O3 S
• Calculated formula: C7 H6 Cl2 O3 S
• SMILES: [C@H]12SC[C@@H]([C@H]1C(=O)C2(Cl)Cl)C(=O)O.[C@@H]12SC[C@H]([C@@H]1C(=O)C2(Cl)Cl)C(=O)O
• Title of publication: Cyclobutanone Mimics of Penicillins: Effects of Substitution on Conformation and Hemiketal Stability
• Authors of publication: Jarrod W. Johnson; Darryl P. Evanoff; Marc E. Savard; Gerald Lange; Timothy R. Ramadhar; Abdeljalil Assoud; Nicholas J. Taylor; Gary I. Dmitrienko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6970 - 6982
• a: 6.0993 ± 0.0003 Å
• b: 8.1188 ± 0.0004 Å
• c: 10.5373 ± 0.0005 Å
• α: 73.875 ± 0.001°
• β: 77.57 ± 0.001°
• γ: 71.482 ± 0.001°
• Cell volume: 470.67 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No