Information card for entry 4125202

Structure parameters

• Formula: C21 H18 O
• Calculated formula: C21 H18 O
• SMILES: O(c1cc(C23C4C5C6(c7ccccc7)C(C2C46)C35)ccc1)C
• Title of publication: Redox-Active Esters in Fe-Catalyzed C-C Coupling.
• Authors of publication: Toriyama, Fumihiko; Cornella, Josep; Wimmer, Laurin; Chen, Tie-Gen; Dixon, Darryl D.; Creech, Gardner; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11132 - 11135
• a: 17.8244 ± 0.0005 Å
• b: 7.5148 ± 0.0002 Å
• c: 22.276 ± 0.0006 Å
• α: 90°
• β: 99.79 ± 0.002°
• γ: 90°
• Cell volume: 2940.35 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No