Information card for entry 4030967

Structure parameters

• Chemical name: Ethyl 2-(3-acetyl-4-(3-nitrophenyl)-5-(4-nitrophenyl)-1H-pyrazol-1-yl)acetate
• Formula: C21 H18 N4 O7
• Calculated formula: C21 H18 N4 O7
• SMILES: c1(ccc(cc1)c1c(c(C(=O)C)nn1CC(=O)OCC)c1cccc(c1)N(=O)=O)N(=O)=O
• Title of publication: One-pot, three-component approach to the synthesis of 3,4,5-trisubstituted pyrazoles.
• Authors of publication: Kamal, Ahmed; Sastry, K. N. Visweswara; Chandrasekhar, D.; Mani, Geeta Sai; Adiyala, Praveen Reddy; Nanubolu, Jagadeesh Babu; Singarapu, Kiran Kumar; Maurya, Ram Awatar
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 9
• Pages of publication: 4325 - 4335
• a: 10.6542 ± 0.0008 Å
• b: 23.6126 ± 0.0017 Å
• c: 9.1002 ± 0.0006 Å
• α: 90°
• β: 109.129 ± 0.001°
• γ: 90°
• Cell volume: 2163 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0869
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1719
• Weighted residual factors for all reflections included in the refinement: 0.1852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No