Information card for entry 2243776

Structure parameters

• Common name: 6-(4-bromo-1-tosylpyrrol-2-yl)-4,4-dimethyl-5-nitrohexan-2-one
• Chemical name: 6-(4-bromo-1-tosylpyrrol-2-yl)-4,4-dimethyl-5-nitrohexan-2-one
• Formula: C19 H23 Br N2 O5 S
• Calculated formula: C19 H23 Br N2 O5 S
• SMILES: Brc1cc(n(c1)S(=O)(=O)c1ccc(cc1)C)CC(N(=O)=O)C(C)(C)CC(=O)C
• Title of publication: Crystal structures of 4-bromo-2-formyl-1-tosyl-1<i>H</i>-pyrrole, (<i>E</i>)-4-bromo-2-(2-nitrovinyl)-1-tosyl-1<i>H</i>-pyrrole and 6-(4-bromo-1-tosylpyrrol-2-yl)-4,4-dimethyl-5-nitrohexan-2-one
• Authors of publication: Kingsbury, Christopher J.; Sample, Harry C.; Senge, Mathias O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 341 - 345
• a: 7.7375 ± 0.0002 Å
• b: 15.9728 ± 0.0003 Å
• c: 16.7621 ± 0.0003 Å
• α: 90°
• β: 93.055 ± 0.001°
• γ: 90°
• Cell volume: 2068.68 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0387
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes