Information card for entry 1565822

Structure parameters

• Chemical name: Trans-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
• SMILES: [C@]1(Oc2c([C@H]1c1ccccc1)cccc2)(C)CC(=O)Nc1ccc(I)cc1
• 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: 8.7754 ± 0.0005 Å
• b: 8.8984 ± 0.0006 Å
• c: 12.8772 ± 0.0008 Å
• α: 99.2233 ± 0.0018°
• β: 96.0361 ± 0.0018°
• γ: 91.197 ± 0.0017°
• Cell volume: 986.31 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0194
• Weighted residual factors for significantly intense reflections: 0.0399
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No