Information card for entry 2219916

Structure parameters

• Chemical name: <i>rac</i>-Ethyl 3-(3-bromo-2-thienyl)-2-oxo-6-(4-propoxyphenyl)cyclohex-3-ene-1-carboxylate
• Formula: C22 H23 Br O4 S
• Calculated formula: C22 H23 Br O4 S
• SMILES: Brc1ccsc1C1=CC(=O)[C@H]([C@@H](C1)c1ccc(cc1)OCCC)C(=O)OCC.Brc1ccsc1C1=CC(=O)[C@@H]([C@H](C1)c1ccc(cc1)OCCC)C(=O)OCC
• Title of publication: <i>rac</i>-Ethyl 3-(3-bromo-2-thienyl)-2-oxo-6-(4-propoxyphenyl)cyclohex-3-ene-1-carboxylate
• Authors of publication: Fischer, Andreas; Swamy, M. T.; Narayana, B.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2152
• a: 8.809 ± 0.003 Å
• b: 11.878 ± 0.002 Å
• c: 20.178 ± 0.007 Å
• α: 92.66 ± 0.02°
• β: 94.61 ± 0.02°
• γ: 90.16 ± 0.02°
• Cell volume: 2102.1 ± 1.1 ų
• Cell temperature: 299 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: 0.1153
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes