Information card for entry 2210584

Structure parameters

• Chemical name: Diphenylmethyl 3-azido-1,1-dioxocephalosporanate benzene solvate
• Formula: C27 H26 N4 O5 S
• Calculated formula: C27 H26 N4 O5 S
• SMILES: S1(=O)(=O)[C@H]2N(C(=O)C2)[C@H]([C@](N=N#N)(C1)C)C(=O)OC(c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Diphenylmethyl 3-azido-1,1-dioxocephalosporanate benzene solvate
• Authors of publication: Xiu-Ling Liu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4431 - o4432
• a: 8.9971 ± 0.0017 Å
• b: 10.3052 ± 0.0019 Å
• c: 13.954 ± 0.003 Å
• α: 90°
• β: 95.374 ± 0.003°
• γ: 90°
• Cell volume: 1288.1 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes