Information card for entry 1557638

Structure parameters

• Formula: C15 H11 N O2 S2
• Calculated formula: C15 H11 N O2 S2
• SMILES: S(Sc1ccc(cc1)C)N1C(=O)c2c(C1=O)cccc2
• Title of publication: Steric and stereoscopic disulfide construction for cross-linkage via N-dithiophthalimides
• Authors of publication: Gao, Wen-Chao; Tian, Jun; Shang, Yu-Zhu; Jiang, Xuefeng
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 15
• Pages of publication: 3903 - 3908
• a: 5.9915 ± 0.0004 Å
• b: 29.952 ± 0.002 Å
• c: 7.8574 ± 0.0005 Å
• α: 90°
• β: 95.092 ± 0.002°
• γ: 90°
• Cell volume: 1404.5 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.6 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No