Information card for entry 2211523

Structure parameters

• Chemical name: Diphenylmethyl 3-azido-1,1-dioxocephalosporanate
• Formula: C21 H20 N4 O5 S
• Calculated formula: C21 H20 N4 O5 S
• SMILES: S1(=O)(=O)[C@H]2N([C@@H](C(=O)OC(c3ccccc3)c3ccccc3)[C@](N=N#N)(C1)C)C(=O)C2
• Title of publication: Diphenylmethyl 3-azido-1,1-dioxocephalosporanate
• Authors of publication: Bai, Guo-Yi; Peng, Hong-Wei; Simpson, Jim; Chen, Yong; Li, Ying
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5716 - o5718
• a: 10.903 ± 0.0013 Å
• b: 11.3796 ± 0.0014 Å
• c: 34.293 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4254.8 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0686
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes