Information card for entry 4515159

Structure parameters

• Formula: C17 H19 N O2 S2
• Calculated formula: C17 H19 N O2 S2
• SMILES: S1(=O)(=O)c2c(c3c(C(SC(C)C)N1C)cccc3)cccc2
• Title of publication: Regulation of Axial Chirality through Dynamic Covalent Bond Constrained Biaryls.
• Authors of publication: Zheng, Hao; Ni, Cailing; Chen, Hang; Zha, Daijun; Hai, Yu; Ye, Hebo; You, Lei
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 10273 - 10278
• a: 16.2066 ± 0.0006 Å
• b: 9.4121 ± 0.0004 Å
• c: 22.5224 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3435.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0884
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No