Information card for entry 1565057

Structure parameters

• Formula: C23 H31 N3 O
• Calculated formula: C23 H31 N3 O
• SMILES: c1(cc(c2CCCCCCc2n1)c1ccc(cc1)O)N1CCN(CC1)CC
• Title of publication: Radical–Anion Coupling Through Reagent Design: Hydroxylation of Aryl Halides
• Authors of publication: Greener, Andrew John; Ubysz, Patrycja; Owens-Ward, Will; Smith, George; Ocaña, Ivan; Whitwood, Adrian Charles; Chechik, Victor; James, Michael J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 9.5 ± 0.0003 Å
• b: 11.7569 ± 0.0003 Å
• c: 18.0932 ± 0.0005 Å
• α: 90°
• β: 101.562 ± 0.003°
• γ: 90°
• Cell volume: 1979.83 ± 0.1 ų
• Cell temperature: 109.9 ± 0.6 K
• Ambient diffraction temperature: 109.9 ± 0.6 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0422
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No