Information card for entry 2242589

Structure parameters

• Common name: Tebipenem
• Chemical name: (2,2-Dimethylpropanoyloxy)methyl (4<i>R</i>,5<i>S</i>,6<i>S</i>)-3-{[1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-\ 3-yl]sulfanyl}-6-[(1<i>R</i>)-1-hydroxyethyl]-4-methyl-7-oxo-1-\ azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• Formula: C22 H31 N3 O6 S2
• Calculated formula: C22 H31 N3 O6 S2
• SMILES: S(C1=C(N2C(=O)[C@@H]([C@H]2[C@H]1C)[C@H](O)C)C(=O)OCOC(=O)C(C)(C)C)C1CN(C1)C1SCCN=1
• Title of publication: Crystal structure of tebipenem pivoxil
• Authors of publication: Tang, Chao; Cai, Li; Liu, Shuai; Zheng, Zhiwei; Li, Gen; Chen, Jianli; Sui, Qiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1215 - 1217
• a: 7.7292 ± 0.001 Å
• b: 7.9892 ± 0.0009 Å
• c: 11.2035 ± 0.0013 Å
• α: 108.3 ± 0.007°
• β: 92.553 ± 0.007°
• γ: 101.499 ± 0.008°
• Cell volume: 639.36 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes