Information card for entry 7119624

Structure parameters

• Formula: C12 H12 N2 O2 S
• Calculated formula: C12 H12 N2 O2 S
• SMILES: S(c1ccccc1)C1C(=O)N(C(=O)N(C=1)C)C
• Title of publication: Cu(ii)-catalyzed sulfide construction: both aryl groups utilization of intermolecular and intramolecular diaryliodonium salt.
• Authors of publication: Wang, Ming; Wei, Jianpeng; Fan, Qiaoling; Jiang, Xuefeng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 2918 - 2921
• a: 11.3868 ± 0.0017 Å
• b: 11.3868 ± 0.0017 Å
• c: 37.478 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4859.4 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.1966
• Residual factor for significantly intense reflections: 0.1085
• Weighted residual factors for significantly intense reflections: 0.2759
• Weighted residual factors for all reflections included in the refinement: 0.3286
• 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