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Information card for entry 1560017
Preview
Coordinates | 1560017.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H26 O2 |
---|---|
Calculated formula | C22 H26 O2 |
SMILES | O=C(O)C(CC1CCCCC1)(CC=C)c1cccc2ccccc12 |
Title of publication | Photoredox-enabled 1,2-dialkylation of α-substituted acrylates via Ireland‒Claisen rearrangement |
Authors of publication | Kleinmans, Roman; Will, Leon E.; Schwarz, J. Luca; Glorius, Frank |
Journal of publication | Chemical Science |
Year of publication | 2021 |
Journal volume | 12 |
Journal issue | 8 |
Pages of publication | 2816 - 2822 |
a | 10.5885 ± 0.0004 Å |
b | 8.3629 ± 0.0003 Å |
c | 20.6387 ± 0.0007 Å |
α | 90° |
β | 99.927 ± 0.002° |
γ | 90° |
Cell volume | 1800.21 ± 0.11 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0732 |
Residual factor for significantly intense reflections | 0.0469 |
Weighted residual factors for significantly intense reflections | 0.1056 |
Weighted residual factors for all reflections included in the refinement | 0.1201 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 1.54178 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/1560017.html
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