Information card for entry 7060530

Structure parameters

• Chemical name: ethyl (2,3-diiodophenyl)carbamate
• Formula: C9 H9 I2 N O2
• Calculated formula: C9 H9 I2 N O2
• SMILES: Ic1c(NC(=O)OCC)cccc1I
• Title of publication: Copper(i)-catalyzed regioselective Ullmann-type coupling of primary carbamates and 5-substituted-1,2,3-triiodobenzenes: facile synthesis of 2,3-diiodinated N-aryl carbamates
• Authors of publication: Al-Zoubi, Raed M.; Al-Jammal, Walid K.; Al-Zoubi, Mazhar S.; McDonald, Robert; Zarour, Ahmad; Yassin, Aksam; Al-Ansari, Abdulla
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8432 - 8439
• a: 12.23 ± 0.003 Å
• b: 13.783 ± 0.004 Å
• c: 7.0214 ± 0.0018 Å
• α: 90°
• β: 99.948 ± 0.003°
• γ: 90°
• Cell volume: 1165.8 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No