Information card for entry 1503925

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 benzhydryl ester
• Formula: C24 H26 Br N O4 S
• Calculated formula: C24 H26 Br N O4 S
• 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: 9.2806 ± 0.0006 Å
• b: 9.818 ± 0.0006 Å
• c: 25.3589 ± 0.0016 Å
• α: 90°
• β: 90.301 ± 0.002°
• γ: 90°
• Cell volume: 2310.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No