Information card for entry 4037726

Structure parameters

• Formula: C19 H14 N4 O2 S
• Calculated formula: C19 H14 N4 O2 S
• SMILES: c1ccc(c2c1CCN2c1ncccn1)S(=O)(=O)c1ccc(cc1)C#N
• Title of publication: Cu-Catalyzed Direct C7-Sulfonylation of Indolines with Arylsulfonyl Chlorides.
• Authors of publication: Zhi, Changlei; Wang, Qiuling; Liu, Shuang; Xue, Yuting; Shi, Linlin; Zhu, Xinju; Hao, Xin-Qi; Song, Mao-Ping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 7.3315 ± 0.0004 Å
• b: 10.8147 ± 0.0008 Å
• c: 11.6977 ± 0.0009 Å
• α: 111.608 ± 0.007°
• β: 93.223 ± 0.006°
• γ: 100.174 ± 0.006°
• Cell volume: 841.26 ± 0.11 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: 0.0477
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No