Information card for entry 1519623

Structure parameters

• Formula: C15 H10 I N O2
• Calculated formula: C15 H10 I N O2
• SMILES: c1ccccc1C1=C(I)N(C(=O)O1)c1ccccc1
• Title of publication: Controlled Synthesis of 1,3,5-Oxadiazin-2-ones and Oxazolones through Regioselective Iodocyclization of Ynamides.
• Authors of publication: Huang, Hai; Zhu, Xiaolin; He, Guangke; Liu, Qi; Fan, Junzhen; Zhu, Hongjun
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2510 - 2513
• a: 24.877 ± 0.01 Å
• b: 7.087 ± 0.003 Å
• c: 7.92 ± 0.003 Å
• α: 90°
• β: 90.593 ± 0.006°
• γ: 90°
• Cell volume: 1396.2 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No