Information card for entry 2214756

Structure parameters

• Chemical name: 4-[(4-Hydroxy-3-iodo-5-methoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1,2- dihydropyrazol-3-one
• Formula: C19 H18 I N3 O3
• Calculated formula: C19 H18 I N3 O3
• SMILES: COc1cc(/C=N/C2C(=O)N(N(C=2C)C)c2ccccc2)cc(c1O)I
• Title of publication: 4-[(4-Hydroxy-3-iodo-5-methoxybenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Jing, Zuo-Liang; Yao, Si-Qing; Chen, Xin; Yang, Nan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3605 - o3605
• a: 11.855 ± 0.003 Å
• b: 11.189 ± 0.004 Å
• c: 13.431 ± 0.004 Å
• α: 90°
• β: 93.089 ± 0.005°
• γ: 90°
• Cell volume: 1779 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0572
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes