Information card for entry 7158976

Structure parameters

• Formula: C16 H16 N2 O2 S
• Calculated formula: C16 H16 N2 O2 S
• SMILES: S(=O)(=O)(c1c(c2n(c3ccccc3c2)C)cccc1)NC
• Title of publication: Pd-catalysed intramolecular transformations of indolylbenzenesulfonamides: ortho-sulfonamido-bi(hetero)aryls via C2-arylation and polycyclic sultams via C3 arylation
• Authors of publication: Sunke, Rajnikanth; Ahmed Khan, Shabbir; Kumara Swamy, K. C.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 11.6333 ± 0.0005 Å
• b: 11.3408 ± 0.0005 Å
• c: 11.7715 ± 0.0005 Å
• α: 90°
• β: 101.261 ± 0.0019°
• γ: 90°
• Cell volume: 1523.13 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.23 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No