Information card for entry 1569107

Structure parameters

• Formula: C27 H23 N O4
• Calculated formula: C27 H23 N O4
• SMILES: C1(=O)N(C(=O)[C@@H]2[C@H]1C1(OCCO1)c1c([C@@H]2c2ccccc2)cccc1)c1ccc(cc1)C.C1(=O)N(C(=O)[C@H]2[C@@H]1C1(OCCO1)c1c([C@H]2c2ccccc2)cccc1)c1ccc(cc1)C
• Title of publication: Catalytic generation of <i>ortho</i>-quinone dimethides <i>via</i> donor/donor rhodium carbenes.
• Authors of publication: Gao, Mingchun; Ruiz, Jose M.; Jimenez, Emily; Lo, Anna; Laconsay, Croix J.; Fettinger, James C.; Tantillo, Dean J.; Shaw, Jared T.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 6443 - 6448
• a: 9.6342 ± 0.0006 Å
• b: 21.7612 ± 0.0013 Å
• c: 9.6649 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2026.3 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No