Information card for entry 1520634

Structure parameters

• Common name: KJE-831
• Formula: C22 H20 N2 O4 S2
• Calculated formula: C22 H20 N2 O4 S2
• SMILES: Cc1ccc(cc1)S(=O)(=O)/N=C(C(=O)c1ccccc1)/N=S(C)(c1ccccc1)=O
• Title of publication: Synthesis of N-Imidoyl and N-Oxoimidoyl Sulfoximines from 1-Alkynes, N-Sulfonyl Azides, and Sulfoximines.
• Authors of publication: Choi, Wonseok; Kim, Jaeeun; Ryu, Taekyu; Kim, Ki-Bbeum; Lee, Phil Ho
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 13
• Pages of publication: 3330 - 3333
• a: 9.0038 ± 0.0002 Å
• b: 10.66 ± 0.0002 Å
• c: 11.8108 ± 0.0003 Å
• α: 75.2664 ± 0.0011°
• β: 76.0323 ± 0.0011°
• γ: 75.5364 ± 0.0011°
• Cell volume: 1042.26 ± 0.04 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: 0.1794
• Residual factor for significantly intense reflections: 0.128
• Weighted residual factors for significantly intense reflections: 0.3275
• Weighted residual factors for all reflections included in the refinement: 0.3916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.344
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No