Information card for entry 2216425

Structure parameters

• Chemical name: 1-Oxo-N-(2-pyridyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxamide
• Formula: C10 H11 N2 O5 P
• Calculated formula: C10 H11 N2 O5 P
• SMILES: P12(=O)OCC(CO1)(CO2)C(=O)Nc1ncccc1
• Title of publication: 1-Oxo-<i>N</i>-(2-pyridyl)-2,6,7-trioxa-1-phosphabicyclo[2.2.2]octane-4-carboxamide
• Authors of publication: Guo-Feng Chen; Jing Hu; Guo-Chun Ma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4894 - o4894
• a: 5.915 ± 0.003 Å
• b: 11.96 ± 0.006 Å
• c: 17.678 ± 0.008 Å
• α: 90°
• β: 90.427 ± 0.008°
• γ: 90°
• Cell volume: 1250.6 ± 1.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes