Information card for entry 2207418

Structure parameters

• Chemical name: 4-{[(1E)-(3,5-dibromo-2-hydroxyphenyl)methylene]amino} -1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
• Formula: C18 H15 Br2 N3 O2
• Calculated formula: C18 H15 Br2 N3 O2
• SMILES: Brc1cc(c(O)c(Br)c1)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: 4-{[(1<i>E</i>)-(3,5-Dibromo-2-hydroxyphenyl)methylene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3<i>H</i>-pyrazol-3-one
• Authors of publication: Ling Huang; Ding-Ben Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4169 - o4170
• a: 7.092 ± 0.005 Å
• b: 8.231 ± 0.005 Å
• c: 30.49 ± 0.02 Å
• α: 90°
• β: 91.725 ± 0.012°
• γ: 90°
• Cell volume: 1779 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes