Information card for entry 2218633

Structure parameters

• Chemical name: Ethyl [(2-hydroxyphenyl)(pyridinium-2-ylamino)methyl]phosphonate methanol solvate
• Formula: C15 H21 N2 O5 P
• Calculated formula: C15 H21 N2 O5 P
• SMILES: P(=O)(OCC)([O-])C(Nc1[nH+]cccc1)c1c(O)cccc1.OC
• Title of publication: Ethyl [(2-hydroxyphenyl)(pyridinium-2-ylamino)methyl]phosphonate methanol solvate
• Authors of publication: Li, Ming-Xia; Zhu, Miao-Li; Lu, Li-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 7
• Pages of publication: o1178 - o1179
• a: 12.821 ± 0.003 Å
• b: 9.536 ± 0.002 Å
• c: 16.567 ± 0.003 Å
• α: 90°
• β: 122.308 ± 0.014°
• γ: 90°
• Cell volume: 1711.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0836
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes