Information card for entry 2220969

Structure parameters

• Chemical name: Dimethyl [(<i>S</i>)-hydroxy(2-nitrophenyl)methyl]phosphonate
• Formula: C9 H12 N O6 P
• Calculated formula: C9 H12 N O6 P
• SMILES: P(=O)(OC)(OC)C(O)c1c(N(=O)=O)cccc1
• Title of publication: Dimethyl [hydroxy(2-nitrophenyl)methyl]phosphonate
• Authors of publication: Tahir, M. Nawaz; Acar, Nurcan; Yilmaz, Hamza; Tariq, Muhammad Ilyas; Ülkü, Dinçer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o562
• a: 9.8685 ± 0.0012 Å
• b: 7.5081 ± 0.0011 Å
• c: 16.1052 ± 0.0012 Å
• α: 90°
• β: 90.341 ± 0.001°
• γ: 90°
• Cell volume: 1193.3 ± 0.2 ų
• Cell temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0668
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.2234
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes