Information card for entry 2241426

Structure parameters

• Chemical name: Ethyl (1<i>RS</i>,6<i>SR</i>)-4-(2-methyl-1<i>H</i>-imidazol-4-yl)-2-oxo-6-(2,3,5-trichlorophenyl)cyclohex-3-ene-1-carboxylate
• Formula: C19 H17 Cl3 N2 O3
• Calculated formula: C19 H17 Cl3 N2 O3
• SMILES: [C@@H]1(C(=O)C=C(C[C@@H]1c1c(Cl)c(Cl)cc(Cl)c1)c1nc([nH]c1)C)C(=O)OCC.[C@H]1(C(=O)C=C(C[C@H]1c1c(Cl)c(Cl)cc(Cl)c1)c1nc([nH]c1)C)C(=O)OCC
• Title of publication: Crystal structure of ethyl (1<i>RS</i>,6<i>SR</i>)-4-(2-methyl-1<i>H</i>-imidazol-4-yl)-2-oxo-6-(2,3,5-trichlorophenyl)cyclohex-3-ene-1-carboxylate
• Authors of publication: Mohan, Billava J.; Sarojini, Balladka K.; Yathirajan, Hemmige S.; Rathore, Ravindranath; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 1
• Pages of publication: 31 - 34
• a: 9.753 ± 0.005 Å
• b: 10.029 ± 0.006 Å
• c: 11.099 ± 0.005 Å
• α: 106.281 ± 0.004°
• β: 96.42 ± 0.005°
• γ: 104.913 ± 0.005°
• Cell volume: 987 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes