Information card for entry 2210781

Structure parameters

• Chemical name: Diphenylmethyl 1-oxo-1-penicillanate
• Formula: C21 H21 N O4 S
• Calculated formula: C21 H21 N O4 S
• SMILES: S1(=O)[C@H]2N(C(=O)C2)[C@H](C1(C)C)C(=O)OC(c1ccccc1)c1ccccc1
• Title of publication: Diphenylmethyl 1-oxo-1-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: 10
• Pages of publication: o4391 - o4392
• a: 7.9978 ± 0.0014 Å
• b: 9.5959 ± 0.0017 Å
• c: 24.02 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1843.4 ± 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: 0.038
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes