Information card for entry 1503924

Structure parameters

• Common name: 6-(1-hydroxy-1-methyl-ethyl)-3,3-dimethyl- 7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane-2-carboxylic acid
• Formula: C12 H18 Cl3 N O4 S
• Calculated formula: C12 H18 Cl3 N O4 S
• SMILES: S1C([C@@H](N2[C@H]1[C@@H](C2=O)C(O)(C)C)C(=O)O)(C)C.C(Cl)(Cl)Cl
• Title of publication: Regiospecific syntheses of 6alpha-(1R-Hydroxyoctyl)penicillanic acid and 6beta-(1R-hydroxyoctyl)penicillanic acid as mechanistic probes of class D beta-lactamases.
• Authors of publication: Testero, Sebastian A.; O'Daniel, Peter I; Shi, Qicun; Lee, Mijoon; Hesek, Dusan; Ishiwata, Akihiro; Noll, Bruce C.; Mobashery, Shahriar
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2515 - 2518
• a: 6.7893 ± 0.0002 Å
• b: 10.428 ± 0.0002 Å
• c: 23.669 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1675.74 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0236
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No