Information card for entry 7120797

Structure parameters

• Formula: C21 H34 B N O4 S2
• Calculated formula: C21 H34 B N O4 S2
• SMILES: S(=O)(=O)(N1[C@H](CS[C@H](C1)CB1OC(C(O1)(C)C)(C)C)C(C)C)c1ccc(cc1)C
• Title of publication: Catalyst Free Annulative Thioboration of Unfunctionalized Olefins
• Authors of publication: Yang, Chun-Hua; Yang, Zhantao; Chen, Shiqi; Chen, Xixi; Zhang, Litian; Ren, Huijun
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 6.4466 ± 0.0013 Å
• b: 13.706 ± 0.003 Å
• c: 14.92 ± 0.003 Å
• α: 73.16 ± 0.03°
• β: 87.55 ± 0.03°
• γ: 89.48 ± 0.03°
• Cell volume: 1260.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1566
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.2755
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No