Information card for entry 7104095

Structure parameters

• Formula: C11 H12 I N O Se
• Calculated formula: C11 H12 I N O Se
• SMILES: [Se](/C=C(I)/CNC(=O)C)c1ccccc1
• Title of publication: Highly regio- and stereoselective four-component iodoamination of Se-substituted allenes. an efficient synthesis of N-(3-organoseleno-2-iodo-2(Z)-propenyl) acetamides
• Authors of publication: Ma, Shengming; Hao, Xueshi; Huang, Xian
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 9
• Pages of publication: 1082 - 1083
• a: 10.9005 ± 0.001 Å
• b: 13.2791 ± 0.0012 Å
• c: 9.8573 ± 0.0009 Å
• α: 90°
• β: 114.263 ± 0.002°
• γ: 90°
• Cell volume: 1300.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No