Information card for entry 2207557

Structure parameters

• Chemical name: 5,5-Dimethyl-4-(3-nitrophenyl)-2-oxo-2-(2-pyridylamino)-1,3,2-dioxaphosphorinane
• Formula: C16 H18 N3 O5 P
• Calculated formula: C16 H18 N3 O5 P
• SMILES: c1c(cccc1C1C(C)(C)COP(=O)(Nc2ccccn2)O1)N(=O)=O
• Title of publication: 5,5-Dimethyl-4-(3-nitrophenyl)-2-oxo-2-(2-pyridylamino)-1,3,2-dioxaphosphorinane
• Authors of publication: Yan Yu; Chang Liu; Xingyu Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4268 - o4269
• a: 8.5644 ± 0.0014 Å
• b: 9.4816 ± 0.0016 Å
• c: 11.7155 ± 0.0019 Å
• α: 79.093 ± 0.003°
• β: 73.925 ± 0.003°
• γ: 75.318 ± 0.003°
• Cell volume: 877 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes