Information card for entry 1552884

Structure parameters

• Formula: C23 H20 O
• Calculated formula: C23 H20 O
• SMILES: [C@@H]1(OCc2ccccc2[C@H]1c1ccccc1)/C=C/c1ccccc1
• 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: 17.3724 ± 0.0008 Å
• b: 5.5677 ± 0.0003 Å
• c: 18.8919 ± 0.0012 Å
• α: 90°
• β: 111.661 ± 0.0019°
• γ: 90°
• Cell volume: 1698.27 ± 0.16 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No