Information card for entry 4023686

Structure parameters

• Formula: C7 H8 O3 S
• Calculated formula: C7 H8 O3 S
• SMILES: S1C[C@@H]([C@H]2C(=O)C[C@@H]12)C(=O)O.S1C[C@H]([C@@H]2C(=O)C[C@H]12)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: 24.0534 ± 0.0013 Å
• b: 6.8583 ± 0.0004 Å
• c: 19.0432 ± 0.001 Å
• α: 90°
• β: 102.831 ± 0.001°
• γ: 90°
• Cell volume: 3063 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No