Information card for entry 2211967

Structure parameters

• Chemical name: (8RS,9SR)-ethyl 4-(3-bromothien-2-yl)-6-(2-furyl)-2-oxocyclohex-3-ene-1-carboxylate
• Formula: C17 H15 Br O4 S
• Calculated formula: C17 H15 Br O4 S
• SMILES: Brc1c(scc1)C1=CC(=O)[C@@H]([C@@H](c2occc2)C1)C(=O)OCC.Brc1c(scc1)C1=CC(=O)[C@H]([C@H](c2occc2)C1)C(=O)OCC
• Title of publication: (8<i>RS</i>,9<i>SR</i>)-Ethyl 4-(3-bromothien-2-yl)-6-(2-furyl)-2-oxocyclohex-3-ene-1-carboxylate
• Authors of publication: Fischer, Andreas; Yathirajan, H. S.; Ashalatha, B. V.; Naranaya, B.; Sarojini, B.K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o254 - o255
• a: 16.5539 ± 0.0014 Å
• b: 11.1125 ± 0.0008 Å
• c: 9.165 ± 0.0005 Å
• α: 90°
• β: 100.098 ± 0.006°
• γ: 90°
• Cell volume: 1659.8 ± 0.2 ų
• Cell temperature: 300 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes