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Information card for entry 1565057
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1565057.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H31 N3 O |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1565057.html
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Users of the data should acknowledge the original authors of the
structural data.