Information card for entry 7229393

Structure parameters

• Formula: C26 H26 N2 O5 S
• Calculated formula: C26 H26 N2 O5 S
• SMILES: S(=O)(=O)(Oc1c2c(nccc2)c(NC(=O)c2ccccc2)cc1)C[C@]12C(=O)C[C@H](C1(C)C)CC2
• Title of publication: Iodobenzene-catalyzed synthesis of aryl sulfonate esters from aminoquinolines via remote radical C‒O cross-coupling
• Authors of publication: Shen, Chao; Yang, Ming; Xu, Jun; Chen, Chao; Zheng, Kai; Shen, Jiabing; Zhang, Pengfei
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 78
• Pages of publication: 49436
• a: 8.7588 ± 0.0012 Å
• b: 15.745 ± 0.002 Å
• c: 17.316 ± 0.002 Å
• α: 90°
• β: 99.308 ± 0.002°
• γ: 90°
• Cell volume: 2356.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No