Information card for entry 1565823

Structure parameters

• Chemical name: 1-hydroxy-N-(4-((2R,3S)-2-methyl-2-phenyl-2,3-dihydrobenzofurna-3-yl)benzyl)-2-napthamide
• Formula: C33 H27 N O3
• Calculated formula: C33 H27 N O3
• SMILES: [C@@]1(Oc2c([C@@H]1c1ccc(cc1)CNC(=O)c1c(O)c3ccccc3cc1)cccc2)(c1ccccc1)C
• 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: 6.3151 ± 0.0004 Å
• b: 11.198 ± 0.0007 Å
• c: 17.7567 ± 0.001 Å
• α: 85.4422 ± 0.0016°
• β: 85.449 ± 0.0017°
• γ: 86.8128 ± 0.0017°
• Cell volume: 1246.24 ± 0.13 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.029
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No