Information card for entry 1503926

Structure parameters

• Common name: Benzhydryl 6,6-dibromopenicillanate
• Formula: C21 H19 Br2 N O3 S
• Calculated formula: C21 H19 Br2 N O3 S
• SMILES: BrC1(Br)[C@H]2SC([C@@H](N2C1=O)C(=O)OC(c1ccccc1)c1ccccc1)(C)C
• 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: 10.102 ± 0.0003 Å
• b: 12.1513 ± 0.0004 Å
• c: 16.7878 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2060.74 ± 0.11 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: 0.0301
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No