Information card for entry 7152860

Structure parameters

• Formula: C14 H11 Br S
• Calculated formula: C14 H11 Br S
• SMILES: Br/C(=C/c1ccccc1)Sc1ccccc1
• Title of publication: An operationally simple approach to (E)-α-halo vinyl sulfides and their applications for accessing stereodefined trisubstituted alkenes.
• Authors of publication: Yang, Zhaozhen; Chen, Xiaoyi; Kong, Wei; Xia, Siyuan; Zheng, Renwei; Luo, Fang; Zhu, Gangguo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 2175 - 2185
• a: 6.0206 ± 0.0004 Å
• b: 10.2488 ± 0.0007 Å
• c: 20.3688 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1256.83 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No