Information card for entry 7157988

Structure parameters

• Formula: C11 H12 N2 O4 S
• Calculated formula: C11 H12 N2 O4 S
• SMILES: S1(=O)(=O)Oc2c(C(=N1)N1CCOCC1)cccc2
• Title of publication: An organophotoredox-catalyzed C(sp²)-N cross coupling reaction of cyclic aldimines with cyclic aliphatic amines.
• Authors of publication: Liu, Xue; Wang, Jingjing; Wu, Ziyan; Li, Feng; Gao, Kexin; Peng, Fanyang; Wang, Junjie; Shen, Renzeng; Zhou, Yao; Liu, Lantao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 3595 - 3600
• a: 8.4413 ± 0.0011 Å
• b: 8.917 ± 0.0013 Å
• c: 9.0986 ± 0.0011 Å
• α: 95.122 ± 0.005°
• β: 107.332 ± 0.005°
• γ: 113.574 ± 0.004°
• Cell volume: 581.96 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0421
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No