Information card for entry 2243775

Structure parameters

• Common name: (E)-4-bromo-2-(2-nitrovinyl)-1-tosyl-1H-pyrrole
• Chemical name: (E)-4-bromo-2-(2-nitrovinyl)-1-tosyl-1H-pyrrole
• Formula: C13 H11 Br N2 O4 S
• Calculated formula: C13 H11 Br N2 O4 S
• SMILES: Brc1cc(n(c1)S(=O)(=O)c1ccc(cc1)C)/C=C/N(=O)=O
• 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: 6.8904 ± 0.0004 Å
• b: 8.3224 ± 0.0004 Å
• c: 12.8763 ± 0.0007 Å
• α: 83.423 ± 0.003°
• β: 80.393 ± 0.003°
• γ: 85.693 ± 0.003°
• Cell volume: 722.06 ± 0.07 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: 0.052
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1388
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes