Information card for entry 7125671

Structure parameters

• Formula: C28 H23 Br I N O3 S
• Calculated formula: C28 H23 Br I N O3 S
• Title of publication: Iodine promoted cascade cycloisomerization of 1-en-6,11-diynes.
• Authors of publication: Qiu, Yi-Feng; Niu, Yue-Jie; Song, Xian-Rong; Wei, Xi; Chen, Hui; Li, Shun-Xi; Wang, Xi-Cun; Huo, Congde; Quan, Zheng-Jun; Liang, Yong-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 9
• Pages of publication: 1421 - 1424
• a: 14.8474 ± 0.0005 Å
• b: 30.043 ± 0.0015 Å
• c: 26.3798 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11767 ± 0.8 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No