Information card for entry 7127771

Structure parameters

• Formula: C16 H13 N O4 S
• Calculated formula: C16 H13 N O4 S
• SMILES: S1(=O)(=O)Oc2c(C(=N1)CCC(=O)c1ccccc1)cccc2
• Title of publication: Ag-Catalyzed ring-opening of tertiary cycloalkanols for C-H functionalization of cyclic aldimines.
• Authors of publication: Wang, Jingjing; Liu, Xue; Wu, Ziyan; Li, Feng; Zhang, Ming-Liang; Mi, Yiman; Wei, Junhao; Zhou, Yao; Liu, Lantao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 12
• Pages of publication: 1506 - 1509
• a: 16.556 ± 0.002 Å
• b: 5.6598 ± 0.0007 Å
• c: 17.572 ± 0.002 Å
• α: 90°
• β: 115.833 ± 0.004°
• γ: 90°
• Cell volume: 1482 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.1062
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No