Information card for entry 1565821

Structure parameters

• Chemical name: Cis-N-(4-iodophenyl)-2-2-methyl-3-phenyl-2,3-dihydrobenzofuran-2-yl)acetamide
• Formula: C23 H20 I N O2
• Calculated formula: C23 H20 I N O2
• Title of publication: Divergent stereochemical outcomes in the insertion of donor/donor carbenes into the C–H bonds of stereogenic centers
• Authors of publication: Dishman, Sarah N.; Laconsay, Croix J.; Fettinger, James C.; Tantillo, Dean J.; Shaw, Jared T.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 1030 - 1036
• a: 14.3788 ± 0.0008 Å
• b: 7.5241 ± 0.0005 Å
• c: 35.493 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3839.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No