Information card for entry 4026398

Structure parameters

• Chemical name: 4,5-Dibromo-1H-pyrrole-2-carboxylic acid {2-[2-phenylsulfanyl-3-(2-trimethylsilanyl-ethoxymethyl)-3H-imidazol-4-yl] -cyclopentylmethyl}-amide
• Formula: C26 H34 Br2 N4 O2 S Si
• Calculated formula: C26 H34 Br2 N4 O2 S Si
• SMILES: Brc1cc(C(=O)NC[C@H]2[C@H](c3cnc(n3COCC[Si](C)(C)C)Sc3ccccc3)CCC2)[nH]c1Br.Brc1cc(C(=O)NC[C@@H]2[C@@H](c3cnc(n3COCC[Si](C)(C)C)Sc3ccccc3)CCC2)[nH]c1Br
• Title of publication: Extending Pummerer Reaction Chemistry: Studies in the Palau'amine Synthesis Area
• Authors of publication: Ken S. Feldman; Ahmed Yimam Nuriye; Jianfeng Li
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 5042 - 5060
• a: 8.838 ± 0.002 Å
• b: 12.387 ± 0.003 Å
• c: 13.856 ± 0.004 Å
• α: 93.905 ± 0.004°
• β: 98.513 ± 0.004°
• γ: 103.071 ± 0.004°
• Cell volume: 1453.2 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No