Information card for entry 2209975

Structure parameters

• Chemical name: 1-oxo-6-(2-phenylacetylamino)-1-penicillanic acid
• Formula: C16 H18 N2 O5 S
• Calculated formula: C16 H18 N2 O5 S
• SMILES: S1(=O)[C@H]2N(C(=O)[C@H]2NC(=O)Cc2ccccc2)[C@@H](C(=O)O)C1(C)C
• Title of publication: 1-Oxo-6-(2-phenylacetylamino)-1-penicillanic acid
• Authors of publication: Duan, Er-Hong; Zhao, Di-Shun; Wang, Juan; Li, Mei-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3249 - o3250
• a: 11.6285 ± 0.0012 Å
• b: 11.6285 ± 0.0012 Å
• c: 10.894 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1275.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes