Information card for entry 7111420

Structure parameters

• Formula: C26 H27 Br2 N O S
• Calculated formula: C26 H27 Br2 N O S
• SMILES: Brc1ccc(cc1)CS/C=C\C1N(C(=O)C(C=CC=1)Cc1ccc(Br)cc1)C(C)(C)C
• Title of publication: Dearomatising rearrangements of lithiated thiophenecarboxamides
• Authors of publication: Clayden, Jonathan; Turnbull, Rachel; Helliwell, Madeleine; Pinto, Ivan
• Journal of publication: Chemical Communications
• Year of publication: 2004
• Journal issue: 21
• Pages of publication: 2430 - 2431
• a: 7.608 ± 0.002 Å
• b: 11.932 ± 0.004 Å
• c: 13.936 ± 0.004 Å
• α: 102.633 ± 0.005°
• β: 96.003 ± 0.005°
• γ: 103.18 ± 0.005°
• Cell volume: 1186 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No