Information card for entry 2231048

Structure parameters

• Chemical name: Ethyl [(benzylazaniumyl)(2-hydroxyphenyl)methyl]phosphonate
• Formula: C16 H20 N O4 P
• Calculated formula: C16 H20 N O4 P
• SMILES: P(=O)(OCC)([O-])C([NH2+]Cc1ccccc1)c1ccccc1O
• Title of publication: Ethyl [(benzylazaniumyl)(2-hydroxyphenyl)methyl]phosphonate
• Authors of publication: Zhang, Xiangdong; Zhang, Rui; Ge, Chunhua; Zhang, Xiaoyan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2006
• a: 28.069 ± 0.003 Å
• b: 6.0927 ± 0.0007 Å
• c: 22.333 ± 0.003 Å
• α: 90°
• β: 124.464 ± 0.002°
• γ: 90°
• Cell volume: 3148.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes