Information card for entry 7117698

Structure parameters

• Chemical name: 2-Methyl-1-(methylsulfonyl)-3-phenyl-5-(phenylsulfonylmethyl)-1H-pyrrole
• Formula: C19 H19 N O4 S2
• Calculated formula: C19 H19 N O4 S2
• SMILES: CS(=O)(=O)n1c(C)c(cc1CS(=O)(=O)c1ccccc1)c1ccccc1
• Title of publication: Catalyst-controlled divergence in cycloisomerisation reactions of N-propargyl-N-vinyl sulfonamides: gold-catalysed synthesis of 2-sulfonylmethyl pyrroles and dihydropyridines
• Authors of publication: Sridhar Undeela; Srinivas Thadkapally; Jagadeesh Babu Nanubolu; Kiran Kumar Singarapu; Rajeev S. Menon
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13748
• a: 8.0274 ± 0.0005 Å
• b: 8.1297 ± 0.0005 Å
• c: 14.6961 ± 0.0008 Å
• α: 76.433 ± 0.001°
• β: 74.709 ± 0.001°
• γ: 85.528 ± 0.001°
• Cell volume: 899.17 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No