Information card for entry 2215508

Structure parameters

• Chemical name: (E)-4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro -1H-pyrazol-4-ylimino)methyl]phenyl 4-chlorobenzoate
• Formula: C25 H20 Cl N3 O3
• Calculated formula: C25 H20 Cl N3 O3
• SMILES: Clc1ccc(cc1)C(=O)Oc1ccc(cc1)/C=N/C1=C(N(N(C1=O)c1ccccc1)C)C
• Title of publication: (<i>E</i>)-4-[(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-ylimino)methyl]phenyl 4-chlorobenzoate
• Authors of publication: Han, Jian-Rong; Zhen, Xiao-Li; Tian, Xia; Li, Fang; Liu, Shou-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4035 - o4035
• a: 31.764 ± 0.007 Å
• b: 6.7113 ± 0.0016 Å
• c: 25.605 ± 0.006 Å
• α: 90°
• β: 126.165 ± 0.003°
• γ: 90°
• Cell volume: 4406.7 ± 1.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes