Information card for entry 2220481

Structure parameters

• Chemical name: (1<i>SR</i>,6<i>RS</i>)-Ethyl 6-(4-ethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
• Formula: C21 H22 O5
• Calculated formula: C21 H22 O5
• SMILES: o1cccc1C1=CC(=O)[C@H]([C@@H](C1)c1ccc(OCC)cc1)C(=O)OCC.o1cccc1C1=CC(=O)[C@@H]([C@H](C1)c1ccc(OCC)cc1)C(=O)OCC
• Title of publication: Ethyl 6-(4-ethoxyphenyl)-4-(furan-2-yl)-2-oxocyclohex-3-ene-1-carboxylate
• Authors of publication: Badshah, Amir; Hasan, Aurangzeb; Barbarín, Cecilia R.; Abbas, Asghar; Ali, Sajid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o70
• a: 7.361 ± 0.003 Å
• b: 17.35 ± 0.004 Å
• c: 14.473 ± 0.003 Å
• α: 90°
• β: 104.07 ± 0.02°
• γ: 90°
• Cell volume: 1792.9 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes