Information card for entry 7060529

Structure parameters

• Chemical name: ethyl (2,3-diiodo-5-methoxyphenyl)carbamate
• Formula: C10 H11 I2 N O3
• Calculated formula: C10 H11 I2 N O3
• SMILES: Ic1c(NC(=O)OCC)cc(OC)cc1I
• 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: 4.7279 ± 0.0003 Å
• b: 14.6599 ± 0.001 Å
• c: 19.2246 ± 0.0013 Å
• α: 102.236 ± 0.0008°
• β: 95.5377 ± 0.0008°
• γ: 92.5611 ± 0.0009°
• Cell volume: 1293.21 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No