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Information card for entry 7158681
Preview
Coordinates | 7158681.cif |
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Original paper (by DOI) | HTML |
Chemical name | ethyl (2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-(perfluorophenyl)propanoate |
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Formula | C17 H12 F6 O3 |
Calculated formula | C17 H12 F6 O3 |
Title of publication | Borane promoted aryl transfer reaction for the synthesis of α-aryl functionalised β-hydroxy and β-keto esters |
Authors of publication | Kaehler, Tanja; Lorenz, Jonas; Ould, Darren; Engl, Dorothea; Santi, Micol; Gierlichs, Lukas; Wirth, Thomas; Melen, Rebecca |
Journal of publication | Organic & Biomolecular Chemistry |
Year of publication | 2022 |
a | 5.8206 ± 0.0003 Å |
b | 17.0082 ± 0.0009 Å |
c | 18.1536 ± 0.001 Å |
α | 63.134 ± 0.005° |
β | 87.435 ± 0.004° |
γ | 88.496 ± 0.004° |
Cell volume | 1601.55 ± 0.16 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.105 |
Residual factor for significantly intense reflections | 0.0594 |
Weighted residual factors for significantly intense reflections | 0.1408 |
Weighted residual factors for all reflections included in the refinement | 0.1702 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7158681.html
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