Information card for entry 2019780

Structure parameters

• Chemical name: Ethyl 2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1<i>H</i>-pyrazol-4-yl)amino]cyclohex-1-enecarboxylate
• Formula: C20 H25 N3 O3
• Calculated formula: C20 H25 N3 O3
• SMILES: C1(=O)C(=C(C)N(C)N1c1ccccc1)NC1=C(CCCC1)C(=O)OCC
• Title of publication: A structural study of 4-aminoantipyrine and six of its Schiff base derivatives
• Authors of publication: Mnguni, Malitsatsi J.; Lemmerer, Andreas
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• a: 7.3857 ± 0.0002 Å
• b: 9.2159 ± 0.0003 Å
• c: 13.7494 ± 0.0004 Å
• α: 85.898 ± 0.001°
• β: 84.499 ± 0.001°
• γ: 85.21 ± 0.001°
• Cell volume: 926.4 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes