Information card for entry 2211187

Structure parameters

• Chemical name: (2S,3S,5R)-Diphenylmethyl 4,4-dioxo-3-(1,2,3-triazol-1-ylmethyl)-2-penicillanate
• Formula: C23 H22 N4 O5 S
• Calculated formula: C23 H22 N4 O5 S
• SMILES: S1(=O)(=O)[C@H]2N(C(=O)C2)[C@H]([C@]1(C)Cn1nncc1)C(=O)OC(c1ccccc1)c1ccccc1
• Title of publication: (2<i>S</i>,3<i>S</i>,5<i>R</i>)-Diphenylmethyl 4,4-dioxo-3-(1,2,3-triazol-1-ylmethyl)-2-penicillanate
• Authors of publication: Bai, Guo-Yi; Peng, Hong-Wei; Qin, Xin-Ying; Zhang, Yue-Cheng; Zeng, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4997 - o4998
• a: 9.7075 ± 0.0014 Å
• b: 10.5271 ± 0.0016 Å
• c: 21.65 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2212.5 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes