Information card for entry 1557640

Structure parameters

• Formula: C30 H27 Br O3 S2
• Calculated formula: C30 H27 Br O3 S2
• SMILES: Brc1cc2c(cc1)C(=O)[C@](SSc1ccc3c(cccc3)c1)(C2)C(=O)OC12CC3CC(CC(C1)C3)C2
• 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: 23.8898 ± 0.0002 Å
• b: 6.7617 ± 0.0001 Å
• c: 24.8099 ± 0.0002 Å
• α: 90°
• β: 102.215 ± 0.001°
• γ: 90°
• Cell volume: 3916.95 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No