Information card for entry 1557639

Structure parameters

• Formula: C18 H15 O3 S2
• Calculated formula: C18 H15 O3 S2
• SMILES: S(SC1(Cc2c(cccc2)C1=O)C(=O)OC)c1ccc(cc1)C
• 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: 9.234 ± 0.0003 Å
• b: 9.723 ± 0.0003 Å
• c: 10.6174 ± 0.0003 Å
• α: 99.463 ± 0.002°
• β: 113.869 ± 0.003°
• γ: 105.929 ± 0.003°
• Cell volume: 796.06 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No