Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1560017
Preview
| Coordinates | 1560017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1560017.cif |
| 263681 | 2021-04-05 | cif/ Updating files of 1560015, 1560016, 1560017 Original log message: Adding full bibliography for 1560015--1560017.cif. |
1560017.cif |
| 260897 | 2021-01-12 | cif/ Adding structures of 1560015, 1560016, 1560017 via cif-deposit CGI script. |
1560017.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.