Information card for entry 1555825

Structure parameters

• Formula: C16 H10 Br F3 N2 O
• Calculated formula: C16 H10 Br F3 N2 O
• SMILES: Brc1cc2[C@@H]([C@H]3CC(C#N)(C#N)C[C@H]3C(=O)c2cc1)C(F)(F)F.Brc1cc2[C@H]([C@@H]3CC(C#N)(C#N)C[C@@H]3C(=O)c2cc1)C(F)(F)F
• Title of publication: Stereoselective Radical Cyclization Cascades Triggered by Addition of Diverse Radicals to Alkynes To Construct 6(5)-6-5 Fused Rings.
• Authors of publication: Huang, Lin; Ye, Liu; Li, Xiao-Hua; Li, Zhong-Liang; Lin, Jin-Shun; Liu, Xin-Yuan
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 5284 - 5287
• a: 6.9696 ± 0.0012 Å
• b: 7.0783 ± 0.0012 Å
• c: 16.56 ± 0.003 Å
• α: 101.962 ± 0.006°
• β: 93.626 ± 0.006°
• γ: 94.073 ± 0.006°
• Cell volume: 794.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No