Information card for entry 4023689

Structure parameters

• Formula: C11 H12 Cl2 O5 S
• Calculated formula: C11 H12 Cl2 O5 S
• SMILES: [C@H]12S[C@H]([C@@H]([C@H]1C(=O)C2(Cl)Cl)C(=O)OCC)OC(=O)C.[C@@H]12S[C@@H]([C@H]([C@@H]1C(=O)C2(Cl)Cl)C(=O)OCC)OC(=O)C
• 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: 6.6343 ± 0.0006 Å
• b: 20.9581 ± 0.0017 Å
• c: 10.626 ± 0.0009 Å
• α: 90°
• β: 102.039 ± 0.002°
• γ: 90°
• Cell volume: 1445 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0606
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No