Information card for entry 1552886

Structure parameters

• Formula: C23 H19 N O2
• Calculated formula: C23 H19 N O2
• SMILES: [C@@H]1(OCc2c([C@H]1c1ccc(cc1)C#N)cccc2)c1ccc(OC)cc1
• Title of publication: Enantioselective synthesis of isochromans and tetrahydroisoquinolines by C-H insertion of donor/donor carbenes.
• Authors of publication: Nickerson, Leslie A.; Bergstrom, Benjamin D.; Gao, Mingchun; Shiue, Yuan-Shin; Laconsay, Croix J.; Culberson, Matthew R.; Knauss, Walker A.; Fettinger, James C.; Tantillo, Dean J.; Shaw, Jared T.
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 494 - 498
• a: 5.5431 ± 0.0002 Å
• b: 17.2727 ± 0.0006 Å
• c: 17.7127 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1695.89 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0645
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No