Information card for entry 2212738

Structure parameters

• Chemical name: (E)-4-[(2-Bromobenzylidene)amino]-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one
• Formula: C18 H16 Br N3 O
• Calculated formula: C18 H16 Br N3 O
• SMILES: Brc1ccccc1/C=N/C1C(=O)N(c2ccccc2)N(C)C=1C
• Title of publication: (<i>E</i>)-4-[(2-Bromobenzylidene)amino]-1,5-dimethyl-2-phenyl-1<i>H</i>-pyrazol-3(2<i>H</i>)-one
• Authors of publication: Wang, Liang-Gui; Zhang, Chu-Niu; Yan, Guo-Bing; Zheng, Yun-Fa; Yang, Ming-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1247 - o1248
• a: 6.8306 ± 0.0004 Å
• b: 13.614 ± 0.0008 Å
• c: 17.9391 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1668.19 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.139
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes