Information card for entry 2202454

Structure parameters

• Chemical name: {2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4- ylimino)methyl]phenoxy}acetic acid nitrate
• Formula: C20 H20 N4 O7
• Calculated formula: C20 H20 N4 O7
• SMILES: n1(n(c(c(/[NH+]=C\c2c(OCC(=O)O)cccc2)c1=O)C)C)c1ccccc1.N(=O)(=O)[O-]
• Title of publication: {2-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-ylimino)methyl]phenoxy}acetic acid nitrate
• Authors of publication: You, Zhong-Lu; Zhu, Hai-Liang; Liu, Wei-Sheng; Tan, Min-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: o1920 - o1922
• a: 7.102 ± 0.003 Å
• b: 11.11 ± 0.005 Å
• c: 25.177 ± 0.01 Å
• α: 90°
• β: 97.608 ± 0.007°
• γ: 90°
• Cell volume: 1969.1 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1193
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes