Information card for entry 1520633

Structure parameters

• Common name: CWS-621
• Formula: C22 H21 Br N2 O3 S2
• Calculated formula: C22 H21 Br N2 O3 S2
• SMILES: Brc1c(S(=O)(=NC(=N\S(=O)(=O)c2ccc(cc2)C)\Cc2ccccc2)C)cccc1
• 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: 11.7745 ± 0.0002 Å
• b: 15.3391 ± 0.0003 Å
• c: 24.3582 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4399.34 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No