Information card for entry 7154633

Structure parameters

• Formula: C20 H24 Br2 O4 S2
• Calculated formula: C20 H24 Br2 O4 S2
• SMILES: Brc1c(c2sc(C3OCC(C)(C)CO3)cc2Br)sc(C2OCC(C)(C)CO2)c1
• Title of publication: A versatile and efficient synthesis of bithiophene-based dicarboxaldehydes from a common synthon.
• Authors of publication: Bhuwalka, Achala; Mike, Jared F.; Intemann, Jeremy J.; Ellern, Arkady; Jeffries-El, Malika
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 36
• Pages of publication: 9462 - 9470
• a: 9.603 ± 0.0015 Å
• b: 5.6386 ± 0.0009 Å
• c: 19.96 ± 0.003 Å
• α: 90°
• β: 92.827 ± 0.002°
• γ: 90°
• Cell volume: 1079.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0307
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0646
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No