Information card for entry 2214638

Structure parameters

• Chemical name: (7RS,8SR)-Ethyl 6-(1,3-benzodioxol-5-yl)-3-(3-bromo-2-thienyl)-2-oxocyclohex-3-ene-1-carboxylate
• Formula: C20 H17 Br O5 S
• Calculated formula: C20 H17 Br O5 S
• SMILES: Brc1ccsc1C1=CC(=O)[C@H]([C@@H](C1)c1ccc2c(c1)OCO2)C(=O)OCC.Brc1ccsc1C1=CC(=O)[C@@H]([C@H](C1)c1ccc2c(c1)OCO2)C(=O)OCC
• Title of publication: (7<i>RS</i>,8<i>SR</i>)-Ethyl 6-(1,3-benzodioxol-5-yl)-3-(3-bromo-2-thienyl)-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: 8
• Pages of publication: o3616 - o3616
• a: 17.3207 ± 0.0012 Å
• b: 11.8106 ± 0.0009 Å
• c: 9.3661 ± 0.0008 Å
• α: 90°
• β: 97.736 ± 0.007°
• γ: 90°
• Cell volume: 1898.6 ± 0.3 ų
• Cell temperature: 299 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: 0.0958
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes