Information card for entry 7159980

Structure parameters

• Formula: C12 H12 I N3 O3
• Calculated formula: C12 H12 I N3 O3
• Title of publication: Regioselective 5-exo-dig (halo)cyclization of N-propargyloxycarbonyl guanidine derivatives under mild condition
• Authors of publication: Lin, Bohong; Ruan, Yaoping; Hou, Qi; Yuan, Zhijun; Liang, Yunshi; Zhang, Jing
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2024
• a: 12.4737 ± 0.0004 Å
• b: 7.2411 ± 0.0002 Å
• c: 15.4718 ± 0.0005 Å
• α: 90°
• β: 106.044 ± 0.001°
• γ: 90°
• Cell volume: 1343.03 ± 0.07 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No