Information card for entry 1569109

Structure parameters

• Formula: C22 H18 O4
• Calculated formula: C22 H18 O4
• SMILES: C12(OC3(C(c4c2cccc4)c2ccccc2)C=CC(=O)C=C3)OCCO1
• 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: 9.7117 ± 0.0006 Å
• b: 17.1656 ± 0.0011 Å
• c: 19.8546 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3309.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No