Information card for entry 1506049

Structure parameters

• Formula: C7 H11 Br I N O
• Calculated formula: C7 H11 Br I0.75 N O
• SMILES: IC1(Br)CCCCC(=O)NC1
• Title of publication: Pushing radical cyclization from regioselective to regiospecific: cyclization of amidyl radicals controlled by vinylic halogen substitution.
• Authors of publication: Hu, Tianshun; Shen, Meihua; Chen, Qian; Li, Chaozhong
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2647 - 2650
• a: 7.9917 ± 0.0013 Å
• b: 10.5745 ± 0.0018 Å
• c: 23.462 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1982.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0943
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1971
• Weighted residual factors for all reflections included in the refinement: 0.2084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No