Information card for entry 2213256

Structure parameters

• Chemical name: 1-Acetyl-5-(4-methylphenyl)-3-(4-nitrophenyl)-2-pyrazoline
• Formula: C18 H17 N3 O3
• Calculated formula: C18 H17 N3 O3
• SMILES: O=N(=O)c1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)C)C(=O)C
• Title of publication: 1-Acetyl-5-(4-methylphenyl)-3-(4-nitrophenyl)-2-pyrazoline
• Authors of publication: Huan-Mei Guo; Fang-Fang Jian; Pu-Su Zhao; Xiao-Zheng Sun; Cui-Hua Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2618 - o2619
• a: 24.072 ± 0.005 Å
• b: 11.905 ± 0.002 Å
• c: 11.759 ± 0.002 Å
• α: 90°
• β: 104.65 ± 0.03°
• γ: 90°
• Cell volume: 3260.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes