Information card for entry 4023687

Structure parameters

• Formula: C9 H9 Cl3 O3 S
• Calculated formula: C9 H9 Cl3 O3 S
• SMILES: [C@H]12S[C@@H]([C@@H]([C@H]1C(=O)C2(Cl)Cl)C(=O)OCC)Cl.[C@@H]12S[C@H]([C@H]([C@@H]1C(=O)C2(Cl)Cl)C(=O)OCC)Cl
• 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: 6.4915 ± 0.0015 Å
• b: 9.542 ± 0.002 Å
• c: 11.396 ± 0.003 Å
• α: 102.655 ± 0.005°
• β: 103.497 ± 0.005°
• γ: 103.414 ± 0.005°
• Cell volume: 639.2 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.378
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No