Information card for entry 4036407

Structure parameters

• Formula: C11 H12 I N O2
• Calculated formula: C11 H12 I N O2
• Title of publication: Modular Preparation of 5-Halomethyl-2-oxazolines via PhI(OAc)2-Promoted Intramolecular Halooxygenation of N-Allylcarboxamides.
• Authors of publication: Liu, Gong-Qing; Yang, Chun-Hua; Li, Yue-Ming
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11339 - 11350
• a: 15.334 ± 0.003 Å
• b: 6.3606 ± 0.0013 Å
• c: 23.307 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2273.2 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No