Information card for entry 4035617

Structure parameters

• Formula: C23 H19 N O2 S
• Calculated formula: C23 H19 N O2 S
• SMILES: S(=O)(=O)(c1ccn(c2ccccc2)c1c1ccccc1)c1c(cccc1)C
• Title of publication: tert-Butyl Nitrite Promoted Oxidative Intermolecular Sulfonamination of Alkynes to Synthesize Substituted Sulfonyl Pyrroles from the Alkynylamines and Sulfinic Acids.
• Authors of publication: Qi, Zhenjie; Jiang, Yong; Wang, Yanyan; Yan, Rulong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8636 - 8644
• a: 18.8922 ± 0.0006 Å
• b: 6.28593 ± 0.00019 Å
• c: 32.1626 ± 0.001 Å
• α: 90°
• β: 96.756 ± 0.003°
• γ: 90°
• Cell volume: 3792.9 ± 0.2 ų
• Cell temperature: 293.6 ± 0.2 K
• Ambient diffraction temperature: 293.6 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No