Information card for entry 2220717

Structure parameters

• Common name: Ethyl 5-amino-1-(4-chloro-2-nitrophenyl)-1<i>H</i>-pyrazole-4-carboxylate
• Chemical name: Ethyl 1-(4-chloro-2-nitrophenyl)-5-nitro-4, 5-dihydro-1<i>H</i>-pyrazole-4-carboxylate
• Formula: C12 H11 Cl N4 O4
• Calculated formula: C12 H11 Cl N4 O4
• SMILES: c1(N(=O)=O)cc(Cl)ccc1n1ncc(c1N)C(=O)OCC
• Title of publication: Ethyl 5-amino-1-(4-chloro-2-nitrophenyl)-1<i>H</i>-pyrazole-4-carboxylate
• Authors of publication: Zia-ur-Rehman, Muhammad; Elsegood, Mark R. J.; Choudary, Jamil Anwar; Fasih Ullah, Muhammad; Siddiqui, Hamid Latif
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o275 - o276
• a: 8.5899 ± 0.0008 Å
• b: 10.2413 ± 0.0009 Å
• c: 15.6633 ± 0.0014 Å
• α: 90°
• β: 96.5415 ± 0.0013°
• γ: 90°
• Cell volume: 1369 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes